2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid

C32H30ClN3O4 — CID 155004136

IUPAC2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid
SMILESCCCC(NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)C1C=CC=CC1OC
InChIInChI=1S/C32H30ClN3O4/c1-3-9-25(21-10-4-7-15-28(21)40-2)36-31(37)19-16-17-20(23(18-19)32(38)39)29-22(11-8-12-24(29)33)30-34-26-13-5-6-14-27(26)35-30/h4-8,10-18,21,25,28H,3,9H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)
InChIKeyIFTYYCHWIUVEDS-UHFFFAOYSA-N
MW556.06 g/mol
LogP6.90
Rot. Bonds9

About 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid

2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid (PubChem CID 155004136) has the molecular formula C32H30ClN3O4 and a molecular weight of 556.06 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid
PubChem CID155004136
Molecular FormulaC32H30ClN3O4
Molecular Weight556.06 g/mol
Exact Mass555.19
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid
SMILESCCCC(NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)C1C=CC=CC1OC
InChIInChI=1S/C32H30ClN3O4/c1-3-9-25(21-10-4-7-15-28(21)40-2)36-31(37)19-16-17-20(23(18-19)32(38)39)29-22(11-8-12-24(29)33)30-34-26-13-5-6-14-27(26)35-30/h4-8,10-18,21,25,28H,3,9H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)
InChIKeyIFTYYCHWIUVEDS-UHFFFAOYSA-N
XLogP6.90
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
CID 155004108
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(1R)-3-hydroxy-3-methyl-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995881
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
CID 154995934
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154996059
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154995850
2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 159768577
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)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
CID 154603336
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid
CID 154603339
5-carbamoyl-2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]benzoic acid
CID 155004086
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
CID 154995914

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid (CID 155004136) is 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid is CCCC(NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)C1C=CC=CC1OC.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid?
The InChIKey is IFTYYCHWIUVEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O4/c1-3-9-25(21-10-4-7-15-28(21)40-2)36-31(37)19-16-17-20(23(18-19)32(38)39)29-22(11-8-12-24(29)33)30-34-26-13-5-6-14-27(26)35-30/h4-8,10-18,21,25,28H,3,9H2,1-2H3,(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid?
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid has a molecular weight of 556.06 g/mol, XLogP of 6.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid is sourced from PubChem (CID 155004136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).