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

C24H27F3N2O3 — CID 11496073

IUPAC1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCn2c(C(F)(F)F)nc3ccccc32)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C24H27F3N2O3/c1-15(2)14-20(30)17-10-11-21(16(3)22(17)31)32-13-7-6-12-29-19-9-5-4-8-18(19)28-23(29)24(25,26)27/h4-5,8-11,15,31H,6-7,12-14H2,1-3H3
InChIKeyYVQSVUVAOQSJQN-UHFFFAOYSA-N
MW448.49 g/mol
LogP6.16
Rot. Bonds9

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

1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one (PubChem CID 11496073) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
PubChem CID11496073
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCn2c(C(F)(F)F)nc3ccccc32)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C24H27F3N2O3/c1-15(2)14-20(30)17-10-11-21(16(3)22(17)31)32-13-7-6-12-29-19-9-5-4-8-18(19)28-23(29)24(25,26)27/h4-5,8-11,15,31H,6-7,12-14H2,1-3H3
InChIKeyYVQSVUVAOQSJQN-UHFFFAOYSA-N
XLogP6.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
CID 59848652
1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole
CID 16996825
1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one
CID 69249903
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 16996795
1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one
CID 91070713
methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate
CID 56791848
[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551848
5-[2-(trifluoromethyl)benzimidazol-1-yl]pentan-1-ol
CID 111469972
1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
3-methyl-N'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]butanehydrazide
CID 9417778
1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 16996797
methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid
CID 70965481

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one (CID 11496073) is 1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one is Cc1c(OCCCCn2c(C(F)(F)F)nc3ccccc32)ccc(C(=O)CC(C)C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one?
The InChIKey is YVQSVUVAOQSJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-15(2)14-20(30)17-10-11-21(16(3)22(17)31)32-13-7-6-12-29-19-9-5-4-8-18(19)28-23(29)24(25,26)27/h4-5,8-11,15,31H,6-7,12-14H2,1-3H3.
What are the key properties of 1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one?
1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one has a molecular weight of 448.49 g/mol, XLogP of 6.16, 9 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-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 11496073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).