1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

C31H27N3O3 — CID 5276097

IUPAC1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc5c(c4)CCO5)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C31H27N3O3/c35-31(36)23-8-12-28-27(18-23)33-30(34(28)24-4-2-1-3-5-24)22-7-11-26-19(17-22)6-10-25(32-26)20-9-13-29-21(16-20)14-15-37-29/h6-13,16-18,24H,1-5,14-15H2,(H,35,36)
InChIKeyXHTWDSSRACSPOY-UHFFFAOYSA-N
MW489.58 g/mol
LogP7.06
Rot. Bonds4

About 1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276097) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276097
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc5c(c4)CCO5)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C31H27N3O3/c35-31(36)23-8-12-28-27(18-23)33-30(34(28)24-4-2-1-3-5-24)22-7-11-26-19(17-22)6-10-25(32-26)20-9-13-29-21(16-20)14-15-37-29/h6-13,16-18,24H,1-5,14-15H2,(H,35,36)
InChIKeyXHTWDSSRACSPOY-UHFFFAOYSA-N
XLogP7.06
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276097) is 1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc5c(c4)CCO5)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is XHTWDSSRACSPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c35-31(36)23-8-12-28-27(18-23)33-30(34(28)24-4-2-1-3-5-24)22-7-11-26-19(17-22)6-10-25(32-26)20-9-13-29-21(16-20)14-15-37-29/h6-13,16-18,24H,1-5,14-15H2,(H,35,36).
What are the key properties of 1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 489.58 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).