4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide

C31H27ClN4O2 — CID 155004381

IUPAC4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide
SMILESC=C(O)c1cc(C(=O)NC(CCC)c2cccnc2)ccc1-c1c(Cl)cccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C31H27ClN4O2/c1-3-8-26(21-9-7-16-33-18-21)36-31(38)20-14-15-22(24(17-20)19(2)37)29-23(10-6-11-25(29)32)30-34-27-12-4-5-13-28(27)35-30/h4-7,9-18,26,37H,2-3,8H2,1H3,(H,34,35)(H,36,38)
InChIKeyFGESLIKUCHADRY-UHFFFAOYSA-N
MW523.04 g/mol
LogP7.75
Rot. Bonds8

About 4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide

4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide (PubChem CID 155004381) has the molecular formula C31H27ClN4O2 and a molecular weight of 523.04 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide.

Molecular Properties

Compound Name4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide
PubChem CID155004381
Molecular FormulaC31H27ClN4O2
Molecular Weight523.04 g/mol
Exact Mass522.18
IUPAC Name4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide
SMILESC=C(O)c1cc(C(=O)NC(CCC)c2cccnc2)ccc1-c1c(Cl)cccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C31H27ClN4O2/c1-3-8-26(21-9-7-16-33-18-21)36-31(38)20-14-15-22(24(17-20)19(2)37)29-23(10-6-11-25(29)32)30-34-27-12-4-5-13-28(27)35-30/h4-7,9-18,26,37H,2-3,8H2,1H3,(H,34,35)(H,36,38)
InChIKeyFGESLIKUCHADRY-UHFFFAOYSA-N
XLogP7.75
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide?
The IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide (CID 155004381) is 4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide is C=C(O)c1cc(C(=O)NC(CCC)c2cccnc2)ccc1-c1c(Cl)cccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide?
The InChIKey is FGESLIKUCHADRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O2/c1-3-8-26(21-9-7-16-33-18-21)36-31(38)20-14-15-22(24(17-20)19(2)37)29-23(10-6-11-25(29)32)30-34-27-12-4-5-13-28(27)35-30/h4-7,9-18,26,37H,2-3,8H2,1H3,(H,34,35)(H,36,38).
What are the key properties of 4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide?
4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide has a molecular weight of 523.04 g/mol, XLogP of 7.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide is sourced from PubChem (CID 155004381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).