2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

C28H34N2O3 — CID 19422649

IUPAC2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCC1=NC(C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H34N2O3/c1-3-4-14-25-29-28(2,22-10-6-5-7-11-22)27(33)30(25)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)26(31)32/h8-9,12-13,15-18,22H,3-7,10-11,14,19H2,1-2H3,(H,31,32)
InChIKeyRWVKKWCBMHVENT-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.32
Rot. Bonds8

About 2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19422649) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID19422649
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCC1=NC(C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H34N2O3/c1-3-4-14-25-29-28(2,22-10-6-5-7-11-22)27(33)30(25)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)26(31)32/h8-9,12-13,15-18,22H,3-7,10-11,14,19H2,1-2H3,(H,31,32)
InChIKeyRWVKKWCBMHVENT-UHFFFAOYSA-N
XLogP6.32
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(1,3-Dibutyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 9866104
4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-ylmethyl)-biphenyl-2-carboxylic acid
CID 10069786
4''-(1-Benzyl-4-butyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-biphenyl-2-carboxylic acid
CID 10503814
4''-[4-Butyl-1-(4-carboxy-benzyl)-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl]-biphenyl-2-carboxylic acid
CID 10625081
4''-(2-Butyl-4-methyl-6-oxo-6H-pyrimidin-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10714562
4''-[4-Butyl-1-(2-carboxy-benzyl)-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl]-biphenyl-2-carboxylic acid
CID 10767572
2-n-Butyl-3-(2'-carboxybiphen-4-yl)methylpyrimidin-4(3H)-one
CID 10784875
2-[4-[(2-Butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19422640
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid
CID 25188045
2-[4-[(4-Oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44341796
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44342039
2-[[4-Butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid (CID 19422649) is 2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCC1=NC(C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is RWVKKWCBMHVENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-3-4-14-25-29-28(2,22-10-6-5-7-11-22)27(33)30(25)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)26(31)32/h8-9,12-13,15-18,22H,3-7,10-11,14,19H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 446.59 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19422649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).