2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C31H25N3O3 — CID 5276033

IUPAC2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc5ccccc5o4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C31H25N3O3/c35-31(36)22-12-15-27-26(17-22)33-30(34(27)23-7-2-1-3-8-23)21-11-13-24-19(16-21)10-14-25(32-24)29-18-20-6-4-5-9-28(20)37-29/h4-6,9-18,23H,1-3,7-8H2,(H,35,36)
InChIKeyFFQPAOCSDUTPDL-UHFFFAOYSA-N
MW487.56 g/mol
LogP7.87
Rot. Bonds4

About 2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276033) has the molecular formula C31H25N3O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276033
Molecular FormulaC31H25N3O3
Molecular Weight487.56 g/mol
Exact Mass487.19
IUPAC Name2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc5ccccc5o4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C31H25N3O3/c35-31(36)22-12-15-27-26(17-22)33-30(34(27)23-7-2-1-3-8-23)21-11-13-24-19(16-21)10-14-25(32-24)29-18-20-6-4-5-9-28(20)37-29/h4-6,9-18,23H,1-3,7-8H2,(H,35,36)
InChIKeyFFQPAOCSDUTPDL-UHFFFAOYSA-N
XLogP7.87
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276033) is 2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc5ccccc5o4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is FFQPAOCSDUTPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O3/c35-31(36)22-12-15-27-26(17-22)33-30(34(27)23-7-2-1-3-8-23)21-11-13-24-19(16-21)10-14-25(32-24)29-18-20-6-4-5-9-28(20)37-29/h4-6,9-18,23H,1-3,7-8H2,(H,35,36).
What are the key properties of 2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 7.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).