4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid

C31H31ClN2O4 — CID 67757274

IUPAC4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid
SMILESCCCCc1nc(C)c(-c2ccccc2Cl)c(=O)n1Cc1ccc(OCc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C31H31ClN2O4/c1-4-5-10-28-33-21(3)29(25-8-6-7-9-26(25)32)30(35)34(28)18-23-13-16-27(20(2)17-23)38-19-22-11-14-24(15-12-22)31(36)37/h6-9,11-17H,4-5,10,18-19H2,1-3H3,(H,36,37)
InChIKeyNVHSGURNJVNJME-UHFFFAOYSA-N
MW531.05 g/mol
LogP6.85
Rot. Bonds10

About 4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid

4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid (PubChem CID 67757274) has the molecular formula C31H31ClN2O4 and a molecular weight of 531.05 g/mol. Its IUPAC name is 4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid
PubChem CID67757274
Molecular FormulaC31H31ClN2O4
Molecular Weight531.05 g/mol
Exact Mass530.20
IUPAC Name4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid
SMILESCCCCc1nc(C)c(-c2ccccc2Cl)c(=O)n1Cc1ccc(OCc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C31H31ClN2O4/c1-4-5-10-28-33-21(3)29(25-8-6-7-9-26(25)32)30(35)34(28)18-23-13-16-27(20(2)17-23)38-19-22-11-14-24(15-12-22)31(36)37/h6-9,11-17H,4-5,10,18-19H2,1-3H3,(H,36,37)
InChIKeyNVHSGURNJVNJME-UHFFFAOYSA-N
XLogP6.85
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.05
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[[2-butyl-4-methyl-6-oxo-5-[2-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]-2-propylphenoxy]methyl]benzoic acid
CID 67756296
2-[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-propylphenoxy]-2-(2-chlorophenyl)acetic acid
CID 19781904
2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid
CID 19781796
4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]benzoic acid
CID 82070616
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one
CID 67757410
1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid
CID 46310985
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
CID 91928662
2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 15069341
4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid
CID 19349828
2-butyl-5-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one
CID 67757362

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid (CID 67757274) is 4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid is CCCCc1nc(C)c(-c2ccccc2Cl)c(=O)n1Cc1ccc(OCc2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid?
The InChIKey is NVHSGURNJVNJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O4/c1-4-5-10-28-33-21(3)29(25-8-6-7-9-26(25)32)30(35)34(28)18-23-13-16-27(20(2)17-23)38-19-22-11-14-24(15-12-22)31(36)37/h6-9,11-17H,4-5,10,18-19H2,1-3H3,(H,36,37).
What are the key properties of 4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid?
4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid has a molecular weight of 531.05 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-butyl-5-(2-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-methylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 67757274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).