1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one

C33H30ClFN2O3 — CID 159939833

IUPAC1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one
SMILESCCCC(CC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(OC)c(F)cc3[nH]2)c(CO)c1)c1ccccc1
InChIInChI=1S/C33H30ClFN2O3/c1-3-8-21(20-9-5-4-6-10-20)16-30(39)22-13-14-24(23(15-22)19-38)32-25(11-7-12-26(32)34)33-36-28-17-27(35)31(40-2)18-29(28)37-33/h4-7,9-15,17-18,21,38H,3,8,16,19H2,1-2H3,(H,36,37)
InChIKeyOASSBRHSXPZCRQ-UHFFFAOYSA-N
MW557.07 g/mol
LogP8.35
Rot. Bonds10

About 1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one

1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one (PubChem CID 159939833) has the molecular formula C33H30ClFN2O3 and a molecular weight of 557.07 g/mol. Its IUPAC name is 1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one.

Molecular Properties

Compound Name1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one
PubChem CID159939833
Molecular FormulaC33H30ClFN2O3
Molecular Weight557.07 g/mol
Exact Mass556.19
IUPAC Name1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one
SMILESCCCC(CC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(OC)c(F)cc3[nH]2)c(CO)c1)c1ccccc1
InChIInChI=1S/C33H30ClFN2O3/c1-3-8-21(20-9-5-4-6-10-20)16-30(39)22-13-14-24(23(15-22)19-38)32-25(11-7-12-26(32)34)33-36-28-17-27(35)31(40-2)18-29(28)37-33/h4-7,9-15,17-18,21,38H,3,8,16,19H2,1-2H3,(H,36,37)
InChIKeyOASSBRHSXPZCRQ-UHFFFAOYSA-N
XLogP8.35
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.07
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid
CID 161452426
2-[2-chloro-6-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 159768577
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-[3-(2,4,6-trimethylphenyl)hexanoyl]benzoic acid
CID 158697968
4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-N-[(1R)-1-phenylbutyl]benzamide
CID 154996018
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-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid
CID 154603339
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid
CID 154603394
2-[2-(1H-benzimidazol-2-yl)-5-methoxyphenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 158678688
2-[2-chloro-6-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 161108003
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
CID 154995914
2-[2-chloro-6-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
CID 161476387

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one?
The IUPAC name of 1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one (CID 159939833) is 1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one.
What is the SMILES notation for 1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one?
The canonical SMILES for 1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one is CCCC(CC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(OC)c(F)cc3[nH]2)c(CO)c1)c1ccccc1.
What is the InChIKey of 1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one?
The InChIKey is OASSBRHSXPZCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN2O3/c1-3-8-21(20-9-5-4-6-10-20)16-30(39)22-13-14-24(23(15-22)19-38)32-25(11-7-12-26(32)34)33-36-28-17-27(35)31(40-2)18-29(28)37-33/h4-7,9-15,17-18,21,38H,3,8,16,19H2,1-2H3,(H,36,37).
What are the key properties of 1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one?
1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one has a molecular weight of 557.07 g/mol, XLogP of 8.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-3-(hydroxymethyl)phenyl]-3-phenylhexan-1-one is sourced from PubChem (CID 159939833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).