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

C31H26Cl3N3O3 — CID 155004073

IUPAC2-[(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
SMILESC=C(/C(=C\C=C/Cl)c1nc2c(Cl)cc(Cl)cc2[nH]1)c1ccc(C(=O)N[C@H](CCC)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C31H26Cl3N3O3/c1-3-8-26(19-9-5-4-6-10-19)36-30(38)20-12-13-22(24(15-20)31(39)40)18(2)23(11-7-14-32)29-35-27-17-21(33)16-25(34)28(27)37-29/h4-7,9-17,26H,2-3,8H2,1H3,(H,35,37)(H,36,38)(H,39,40)/b14-7-,23-11+/t26-/m1/s1
InChIKeyPPKTYTGJHAXZIL-KMKVUHKCSA-N
MW594.93 g/mol
LogP8.69
Rot. Bonds10

About 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

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 (PubChem CID 155004073) has the molecular formula C31H26Cl3N3O3 and a molecular weight of 594.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID155004073
Molecular FormulaC31H26Cl3N3O3
Molecular Weight594.93 g/mol
Exact Mass593.10
IUPAC Name2-[(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
SMILESC=C(/C(=C\C=C/Cl)c1nc2c(Cl)cc(Cl)cc2[nH]1)c1ccc(C(=O)N[C@H](CCC)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C31H26Cl3N3O3/c1-3-8-26(19-9-5-4-6-10-19)36-30(38)20-12-13-22(24(15-20)31(39)40)18(2)23(11-7-14-32)29-35-27-17-21(33)16-25(34)28(27)37-29/h4-7,9-17,26H,2-3,8H2,1H3,(H,35,37)(H,36,38)(H,39,40)/b14-7-,23-11+/t26-/m1/s1
InChIKeyPPKTYTGJHAXZIL-KMKVUHKCSA-N
XLogP8.69
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.93
LogP ≤ 58.69
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)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004338
2-[(3E,5Z)-6-chloro-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-[[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]carbamoyl]benzoic acid
CID 155004214
2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995933
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid
CID 154996076
2-bromo-4-chloro-N-(1-phenylbutyl)benzamide
CID 107988137
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-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154995850
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
CID 154995998
4-fluoro-N-(1-phenylbutyl)benzamide
CID 60657146
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154996059
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
CID 154603369

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C(=C\C=C/Cl)c1nc2c(Cl)cc(Cl)cc2[nH]1)c1ccc(C(=O)N[C@H](CCC)c2ccccc2)cc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is PPKTYTGJHAXZIL-KMKVUHKCSA-N. The full InChI is InChI=1S/C31H26Cl3N3O3/c1-3-8-26(19-9-5-4-6-10-19)36-30(38)20-12-13-22(24(15-20)31(39)40)18(2)23(11-7-14-32)29-35-27-17-21(33)16-25(34)28(27)37-29/h4-7,9-17,26H,2-3,8H2,1H3,(H,35,37)(H,36,38)(H,39,40)/b14-7-,23-11+/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 594.93 g/mol, XLogP of 8.69, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155004073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).