2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid

C34H29ClN2O3 — CID 161476387

IUPAC2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
SMILESCCC[C@@H](CC(=O)c1ccc(-c2c(Cl)cccc2-c2ncc(-c3ccccc3)[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C34H29ClN2O3/c1-2-10-24(22-11-5-3-6-12-22)20-31(38)25-17-18-26(28(19-25)34(39)40)32-27(15-9-16-29(32)35)33-36-21-30(37-33)23-13-7-4-8-14-23/h3-9,11-19,21,24H,2,10,20H2,1H3,(H,36,37)(H,39,40)/t24-/m0/s1
InChIKeyWDTPQQHCVKNNBC-DEOSSOPVSA-N
MW549.07 g/mol
LogP8.92
Rot. Bonds10

About 2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid

2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid (PubChem CID 161476387) has the molecular formula C34H29ClN2O3 and a molecular weight of 549.07 g/mol. Its IUPAC name is 2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
PubChem CID161476387
Molecular FormulaC34H29ClN2O3
Molecular Weight549.07 g/mol
Exact Mass548.19
IUPAC Name2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
SMILESCCC[C@@H](CC(=O)c1ccc(-c2c(Cl)cccc2-c2ncc(-c3ccccc3)[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C34H29ClN2O3/c1-2-10-24(22-11-5-3-6-12-22)20-31(38)25-17-18-26(28(19-25)34(39)40)32-27(15-9-16-29(32)35)33-36-21-30(37-33)23-13-7-4-8-14-23/h3-9,11-19,21,24H,2,10,20H2,1H3,(H,36,37)(H,39,40)/t24-/m0/s1
InChIKeyWDTPQQHCVKNNBC-DEOSSOPVSA-N
XLogP8.92
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid with MolForge

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Related Compounds

2-[2-chloro-6-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 161108003
2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 167598892
2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 159768577
5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 161095888
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid
CID 158697968
1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one
CID 159939833
2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 158678688
2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 157332603
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-[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-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid
CID 161452426

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?
The IUPAC name of 2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid (CID 161476387) is 2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?
The canonical SMILES for 2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid is CCC[C@@H](CC(=O)c1ccc(-c2c(Cl)cccc2-c2ncc(-c3ccccc3)[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?
The InChIKey is WDTPQQHCVKNNBC-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H29ClN2O3/c1-2-10-24(22-11-5-3-6-12-22)20-31(38)25-17-18-26(28(19-25)34(39)40)32-27(15-9-16-29(32)35)33-36-21-30(37-33)23-13-7-4-8-14-23/h3-9,11-19,21,24H,2,10,20H2,1H3,(H,36,37)(H,39,40)/t24-/m0/s1.
What are the key properties of 2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?
2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid has a molecular weight of 549.07 g/mol, XLogP of 8.92, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid is sourced from PubChem (CID 161476387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).