2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid

C31H28ClN3O3 — CID 155004338

IUPAC2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESC=C(/C(=C\C=C/Cl)c1nc2ccccc2[nH]1)c1ccc(C(=O)N[C@@H](CCC)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C31H28ClN3O3/c1-3-10-26(21-11-5-4-6-12-21)35-30(36)22-16-17-23(25(19-22)31(37)38)20(2)24(13-9-18-32)29-33-27-14-7-8-15-28(27)34-29/h4-9,11-19,26H,2-3,10H2,1H3,(H,33,34)(H,35,36)(H,37,38)/b18-9-,24-13+/t26-/m0/s1
InChIKeySFFFZXNZTIDSKY-GDOVGKDSSA-N
MW526.04 g/mol
LogP7.38
Rot. Bonds10

About 2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid

2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid (PubChem CID 155004338) has the molecular formula C31H28ClN3O3 and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid
PubChem CID155004338
Molecular FormulaC31H28ClN3O3
Molecular Weight526.04 g/mol
Exact Mass525.18
IUPAC Name2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESC=C(/C(=C\C=C/Cl)c1nc2ccccc2[nH]1)c1ccc(C(=O)N[C@@H](CCC)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C31H28ClN3O3/c1-3-10-26(21-11-5-4-6-12-21)35-30(36)22-16-17-23(25(19-22)31(37)38)20(2)24(13-9-18-32)29-33-27-14-7-8-15-28(27)34-29/h4-9,11-19,26H,2-3,10H2,1H3,(H,33,34)(H,35,36)(H,37,38)/b18-9-,24-13+/t26-/m0/s1
InChIKeySFFFZXNZTIDSKY-GDOVGKDSSA-N
XLogP7.38
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(3E,5Z)-6-chloro-3-(4,6-dichloro-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004073
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
CID 154995998
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
CID 154603369
4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide
CID 155004380
2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
CID 154603336
2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004162
2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid
CID 154996076
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969
4-fluoro-N-(1-phenylbutyl)benzamide
CID 60657146
N-[1-(1H-benzimidazol-2-yl)butyl]-4-tert-butylbenzamide
CID 3484106

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid (CID 155004338) is 2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid is C=C(/C(=C\C=C/Cl)c1nc2ccccc2[nH]1)c1ccc(C(=O)N[C@@H](CCC)c2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid?
The InChIKey is SFFFZXNZTIDSKY-GDOVGKDSSA-N. The full InChI is InChI=1S/C31H28ClN3O3/c1-3-10-26(21-11-5-4-6-12-21)35-30(36)22-16-17-23(25(19-22)31(37)38)20(2)24(13-9-18-32)29-33-27-14-7-8-15-28(27)34-29/h4-9,11-19,26H,2-3,10H2,1H3,(H,33,34)(H,35,36)(H,37,38)/b18-9-,24-13+/t26-/m0/s1.
What are the key properties of 2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid?
2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid has a molecular weight of 526.04 g/mol, XLogP of 7.38, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 155004338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).