1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one

C29H31ClN2O4 — CID 69249903

IUPAC1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCOn2c(-c3cccc(Cl)c3)nc3ccccc32)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C29H31ClN2O4/c1-19(2)17-26(33)23-13-14-27(20(3)28(23)34)35-15-6-7-16-36-32-25-12-5-4-11-24(25)31-29(32)21-9-8-10-22(30)18-21/h4-5,8-14,18-19,34H,6-7,15-17H2,1-3H3
InChIKeyHAOPUBCQZWVOMA-UHFFFAOYSA-N
MW507.03 g/mol
LogP6.89
Rot. Bonds11

About 1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one

1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one (PubChem CID 69249903) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is 1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one
PubChem CID69249903
Molecular FormulaC29H31ClN2O4
Molecular Weight507.03 g/mol
Exact Mass506.20
IUPAC Name1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCOn2c(-c3cccc(Cl)c3)nc3ccccc32)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C29H31ClN2O4/c1-19(2)17-26(33)23-13-14-27(20(3)28(23)34)35-15-6-7-16-36-32-25-12-5-4-11-24(25)31-29(32)21-9-8-10-22(30)18-21/h4-5,8-14,18-19,34H,6-7,15-17H2,1-3H3
InChIKeyHAOPUBCQZWVOMA-UHFFFAOYSA-N
XLogP6.89
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
CID 11496073
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-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
CID 11494153
1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one
CID 11610999
1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one
CID 91070713
2-(3-chlorophenyl)-1-[3-(2-methylphenoxy)propyl]benzimidazole
CID 17002021
[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551848
1-[4-(4-chlorophenoxy)butyl]-2-(3-chlorophenyl)benzimidazole
CID 17002067
2-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-amine
CID 82144800
3-[2-(3-chlorophenyl)benzimidazol-1-yl]-2-methylpropanenitrile
CID 82144799
2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 17002028
2-(3-chlorophenyl)-1-octylbenzimidazole
CID 17001958

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one (CID 69249903) is 1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one is Cc1c(OCCCCOn2c(-c3cccc(Cl)c3)nc3ccccc32)ccc(C(=O)CC(C)C)c1O.
What is the InChIKey of 1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one?
The InChIKey is HAOPUBCQZWVOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c1-19(2)17-26(33)23-13-14-27(20(3)28(23)34)35-15-6-7-16-36-32-25-12-5-4-11-24(25)31-29(32)21-9-8-10-22(30)18-21/h4-5,8-14,18-19,34H,6-7,15-17H2,1-3H3.
What are the key properties of 1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one?
1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one has a molecular weight of 507.03 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one is sourced from PubChem (CID 69249903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).