91O

5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid

Created:	2017-11-30
Last modified:	2018-12-05

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1 entries where 91O is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	12

2D diagram of 91O

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Chemical Component Summary
Name	5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid
Systematic Name (OpenEye OEToolkits)	5-chloranyl-2-methoxy-4-[[(~{Z})-3-(4-methoxyphenyl)-3-oxidanylidene-prop-1-enyl]amino]benzoic acid
Formula	C₁₈ H₁₆ Cl N O₅
Molecular Weight	361.776
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(c(cc1C(O)=O)Cl)N[C@H]=CC(c2ccc(cc2)OC)=O)OC
SMILES	CACTVS	3.385	COc1ccc(cc1)C(=O)C=CNc2cc(OC)c(cc2Cl)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)C(=O)C=CNc2cc(c(cc2Cl)C(=O)O)OC
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1)C(=O)\C=C/Nc2cc(OC)c(cc2Cl)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)C(=O)/C=C\Nc2cc(c(cc2Cl)C(=O)O)OC
InChI	InChI	1.03	InChI=1S/C18H16ClNO5/c1-24-12-5-3-11(4-6-12)16(21)7-8-20-15-10-17(25-2)13(18(22)23)9-14(15)19/h3-10,20H,1-2H3,(H,22,23)/b8-7-
InChIKey	InChI	1.03	KFXXLYWMHLDCLE-FPLPWBNLSA-N

Related Resource References

Resource Name	Reference
PubChem	99896585

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