1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one

C38H36Cl2F2N4O4 — CID 161237180

IUPAC1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2cc(O)ccc21.CC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(O)cc21
InChIInChI=1S/2C19H18ClFN2O2/c1-11(2)7-14(25)10-23-18-6-4-13(24)9-17(18)22-19(23)12-3-5-16(21)15(20)8-12;1-11(2)7-14(25)10-23-18-9-13(24)4-6-17(18)22-19(23)12-3-5-16(21)15(20)8-12/h2*3-6,8-9,11,24H,7,10H2,1-2H3
InChIKeyUZNKTJIRRKGCNK-UHFFFAOYSA-N
MW721.63 g/mol
LogP9.63
Rot. Bonds10

About 1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one

1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one (PubChem CID 161237180) has the molecular formula C38H36Cl2F2N4O4 and a molecular weight of 721.63 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one
PubChem CID161237180
Molecular FormulaC38H36Cl2F2N4O4
Molecular Weight721.63 g/mol
Exact Mass720.21
IUPAC Name1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2cc(O)ccc21.CC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(O)cc21
InChIInChI=1S/2C19H18ClFN2O2/c1-11(2)7-14(25)10-23-18-6-4-13(24)9-17(18)22-19(23)12-3-5-16(21)15(20)8-12;1-11(2)7-14(25)10-23-18-9-13(24)4-6-17(18)22-19(23)12-3-5-16(21)15(20)8-12/h2*3-6,8-9,11,24H,7,10H2,1-2H3
InChIKeyUZNKTJIRRKGCNK-UHFFFAOYSA-N
XLogP9.63
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.63
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one with MolForge

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Related Compounds

1-[4-bromo-2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-methylpentan-2-one
CID 149470489
N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide
CID 140666348
5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
CID 162139024
2-[2-(4-bromo-3-chlorophenyl)benzimidazol-1-yl]acetic acid
CID 81291998
5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one
CID 161345670
6-chloro-1-(2-methylpropyl)-2-phenylbenzimidazole
CID 46310887
N-[1-[2-(3-chloro-4-fluorophenyl)-5-(4-piperidin-1-ylbutoxy)benzimidazol-1-yl]propan-2-yl]acetamide
CID 140666407
N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride
CID 140666363
2-(6-hydroxy-2-propan-2-ylbenzimidazol-1-yl)acetic acid
CID 84796849
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 17033143
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 17033124
2-[2-(4-fluorophenyl)benzimidazol-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 19243215

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one?
The IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one (CID 161237180) is 1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one?
The canonical SMILES for 1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one is CC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2cc(O)ccc21.CC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(O)cc21.
What is the InChIKey of 1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one?
The InChIKey is UZNKTJIRRKGCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18ClFN2O2/c1-11(2)7-14(25)10-23-18-6-4-13(24)9-17(18)22-19(23)12-3-5-16(21)15(20)8-12;1-11(2)7-14(25)10-23-18-9-13(24)4-6-17(18)22-19(23)12-3-5-16(21)15(20)8-12/h2*3-6,8-9,11,24H,7,10H2,1-2H3.
What are the key properties of 1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one?
1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one has a molecular weight of 721.63 g/mol, XLogP of 9.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one is sourced from PubChem (CID 161237180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).