2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C36H32N4O4 — CID 5276045

IUPAC2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOc1cccc(-c2nc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3nc2-c2cccc(OC)c2)c1
InChIInChI=1S/C36H32N4O4/c1-43-27-12-6-8-22(18-27)33-34(23-9-7-13-28(19-23)44-2)38-30-20-24(14-16-29(30)37-33)35-39-31-21-25(36(41)42)15-17-32(31)40(35)26-10-4-3-5-11-26/h6-9,12-21,26H,3-5,10-11H2,1-2H3,(H,41,42)
InChIKeyFBSNMAKMIBPZNC-UHFFFAOYSA-N
MW584.68 g/mol
LogP8.20
Rot. Bonds7

About 2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276045) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276045
Molecular FormulaC36H32N4O4
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC Name2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOc1cccc(-c2nc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3nc2-c2cccc(OC)c2)c1
InChIInChI=1S/C36H32N4O4/c1-43-27-12-6-8-22(18-27)33-34(23-9-7-13-28(19-23)44-2)38-30-20-24(14-16-29(30)37-33)35-39-31-21-25(36(41)42)15-17-32(31)40(35)26-10-4-3-5-11-26/h6-9,12-21,26H,3-5,10-11H2,1-2H3,(H,41,42)
InChIKeyFBSNMAKMIBPZNC-UHFFFAOYSA-N
XLogP8.20
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276045) is 2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is COc1cccc(-c2nc3ccc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)cc3nc2-c2cccc(OC)c2)c1.
What is the InChIKey of 2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is FBSNMAKMIBPZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O4/c1-43-27-12-6-8-22(18-27)33-34(23-9-7-13-28(19-23)44-2)38-30-20-24(14-16-29(30)37-33)35-39-31-21-25(36(41)42)15-17-32(31)40(35)26-10-4-3-5-11-26/h6-9,12-21,26H,3-5,10-11H2,1-2H3,(H,41,42).
What are the key properties of 2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 584.68 g/mol, XLogP of 8.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(3-methoxyphenyl)quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).