AC7

dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate)

Created:	2009-08-27
Last modified:	2012-01-05

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1 entries where AC7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	12

2D diagram of AC7

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Chemical Component Summary
Name	dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate)
Formula	C₂₇ H₂₆ N₂ O₈
Molecular Weight	506.504
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)CCCC=C(c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC
SMILES	OpenEye OEToolkits	1.7.5	COc1c(cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#N)C#N
Canonical SMILES	CACTVS	3.385	COC(=O)CCC\C=C(/c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC
Canonical SMILES	OpenEye OEToolkits	1.7.5	COc1c(cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#N)C#N
InChI	InChI	1.03	InChI=1S/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3
InChIKey	InChI	1.03	KTXLKUASBPHAEE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	3009421
ChEMBL	CHEMBL110610

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