1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one

C29H32N2O3 — CID 91070713

IUPAC1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one
SMILESCc1c(OCCCCn2c(-c3ccccc3)nc3ccccc32)ccc(CC(=O)C(C)C)c1O
InChIInChI=1S/C29H32N2O3/c1-20(2)26(32)19-23-15-16-27(21(3)28(23)33)34-18-10-9-17-31-25-14-8-7-13-24(25)30-29(31)22-11-5-4-6-12-22/h4-8,11-16,20,33H,9-10,17-19H2,1-3H3
InChIKeyQWURCUNGEILQHJ-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.34
Rot. Bonds10

About 1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one

1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one (PubChem CID 91070713) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one
PubChem CID91070713
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one
SMILESCc1c(OCCCCn2c(-c3ccccc3)nc3ccccc32)ccc(CC(=O)C(C)C)c1O
InChIInChI=1S/C29H32N2O3/c1-20(2)26(32)19-23-15-16-27(21(3)28(23)33)34-18-10-9-17-31-25-14-8-7-13-24(25)30-29(31)22-11-5-4-6-12-22/h4-8,11-16,20,33H,9-10,17-19H2,1-3H3
InChIKeyQWURCUNGEILQHJ-UHFFFAOYSA-N
XLogP6.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2,4-dimethylphenoxy)butyl]-2-phenylbenzimidazole
CID 17000547
1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
CID 59848652
1-[3-(2-methoxyphenoxy)propyl]-2-phenylbenzimidazole
CID 17000531
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-phenylbenzimidazole
CID 18879096
2-(4-fluorophenyl)-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 19243170
1-[4-(2-methylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 18878828
ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
1-[2-(2,3-dimethylphenoxy)ethyl]-2-phenylbenzimidazole
CID 17000504
1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
CID 11496073
1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000824
1-[4-(2-methoxyphenoxy)butyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001362
2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
CID 84571497

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one (CID 91070713) is 1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one is Cc1c(OCCCCn2c(-c3ccccc3)nc3ccccc32)ccc(CC(=O)C(C)C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one?
The InChIKey is QWURCUNGEILQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-20(2)26(32)19-23-15-16-27(21(3)28(23)33)34-18-10-9-17-31-25-14-8-7-13-24(25)30-29(31)22-11-5-4-6-12-22/h4-8,11-16,20,33H,9-10,17-19H2,1-3H3.
What are the key properties of 1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one?
1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one has a molecular weight of 456.59 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 91070713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).