(3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one

C32H31ClN2O2 — CID 157479286

IUPAC(3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one
SMILESCCC[C@@H](CC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(CO)c1)C1C=CC=CC1
InChIInChI=1S/C32H31ClN2O2/c1-2-8-22(21-9-4-3-5-10-21)18-31(37)23-13-15-26(24(17-23)20-36)28-19-25(33)14-16-27(28)32-34-29-11-6-7-12-30(29)35-32/h3-7,9,11-17,19,21-22,36H,2,8,10,18,20H2,1H3,(H,34,35)/t21?,22-/m0/s1
InChIKeyBVYVUQILXBNTFS-KEKNWZKVSA-N
MW511.07 g/mol
LogP8.16
Rot. Bonds9

About (3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one

(3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one (PubChem CID 157479286) has the molecular formula C32H31ClN2O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is (3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one
PubChem CID157479286
Molecular FormulaC32H31ClN2O2
Molecular Weight511.07 g/mol
Exact Mass510.21
IUPAC Name(3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one
SMILESCCC[C@@H](CC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(CO)c1)C1C=CC=CC1
InChIInChI=1S/C32H31ClN2O2/c1-2-8-22(21-9-4-3-5-10-21)18-31(37)23-13-15-26(24(17-23)20-36)28-19-25(33)14-16-27(28)32-34-29-11-6-7-12-30(29)35-32/h3-7,9,11-17,19,21-22,36H,2,8,10,18,20H2,1H3,(H,34,35)/t21?,22-/m0/s1
InChIKeyBVYVUQILXBNTFS-KEKNWZKVSA-N
XLogP8.16
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide
CID 155003963
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
CID 154995998
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid
CID 160755876
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
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
CID 154603369
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-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
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid
CID 155004136
5-[2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[(3S)-3-phenylhexanoyl]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 161095888
2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004162

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one?
The IUPAC name of (3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one (CID 157479286) is (3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one.
What is the SMILES notation for (3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one?
The canonical SMILES for (3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one is CCC[C@@H](CC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(CO)c1)C1C=CC=CC1.
What is the InChIKey of (3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one?
The InChIKey is BVYVUQILXBNTFS-KEKNWZKVSA-N. The full InChI is InChI=1S/C32H31ClN2O2/c1-2-8-22(21-9-4-3-5-10-21)18-31(37)23-13-15-26(24(17-23)20-36)28-19-25(33)14-16-27(28)32-34-29-11-6-7-12-30(29)35-32/h3-7,9,11-17,19,21-22,36H,2,8,10,18,20H2,1H3,(H,34,35)/t21?,22-/m0/s1.
What are the key properties of (3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one?
(3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one has a molecular weight of 511.07 g/mol, XLogP of 8.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)phenyl]-3-cyclohexa-2,4-dien-1-ylhexan-1-one is sourced from PubChem (CID 157479286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).