2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid

C33H30N2O4 — CID 158678688

IUPAC2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
SMILESCCC[C@@H](CC(=O)c1ccc(-c2cc(OC)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C33H30N2O4/c1-3-9-22(21-10-5-4-6-11-21)19-31(36)23-14-16-25(28(18-23)33(37)38)27-20-24(39-2)15-17-26(27)32-34-29-12-7-8-13-30(29)35-32/h4-8,10-18,20,22H,3,9,19H2,1-2H3,(H,34,35)(H,37,38)/t22-/m0/s1
InChIKeyIEVNZBYXNNNMPB-QFIPXVFZSA-N
MW518.61 g/mol
LogP7.76
Rot. Bonds10

About 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid

2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid (PubChem CID 158678688) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
PubChem CID158678688
Molecular FormulaC33H30N2O4
Molecular Weight518.61 g/mol
Exact Mass518.22
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
SMILESCCC[C@@H](CC(=O)c1ccc(-c2cc(OC)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C33H30N2O4/c1-3-9-22(21-10-5-4-6-11-21)19-31(36)23-14-16-25(28(18-23)33(37)38)27-20-24(39-2)15-17-26(27)32-34-29-12-7-8-13-30(29)35-32/h4-8,10-18,20,22H,3,9,19H2,1-2H3,(H,34,35)(H,37,38)/t22-/m0/s1
InChIKeyIEVNZBYXNNNMPB-QFIPXVFZSA-N
XLogP7.76
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)-5-(trifluoromethyl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 157332603
2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 159768577
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid
CID 160755876
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-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 161108003
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)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
CID 154603336
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 161476387
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969
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-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid
CID 142531751

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid (CID 158678688) is 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid is CCC[C@@H](CC(=O)c1ccc(-c2cc(OC)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?
The InChIKey is IEVNZBYXNNNMPB-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H30N2O4/c1-3-9-22(21-10-5-4-6-11-21)19-31(36)23-14-16-25(28(18-23)33(37)38)27-20-24(39-2)15-17-26(27)32-34-29-12-7-8-13-30(29)35-32/h4-8,10-18,20,22H,3,9,19H2,1-2H3,(H,34,35)(H,37,38)/t22-/m0/s1.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?
2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid has a molecular weight of 518.61 g/mol, XLogP of 7.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid is sourced from PubChem (CID 158678688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).