4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid

C35H36O4 — CID 123529964

IUPAC4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid
SMILESCC(=O)c1c(C)cc(-c2cc(-c3cc(C)c(C(=O)O)c(C)c3)cc(-c3cc(C)c(C(C)O)c(C)c3)c2)cc1C
InChIInChI=1S/C35H36O4/c1-18-9-26(10-19(2)32(18)24(7)36)29-15-30(27-11-20(3)33(25(8)37)21(4)12-27)17-31(16-29)28-13-22(5)34(35(38)39)23(6)14-28/h9-17,24,36H,1-8H3,(H,38,39)
InChIKeyRJVPXGJIZNQAQY-UHFFFAOYSA-N
MW520.67 g/mol
LogP8.49
Rot. Bonds6

About 4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid

4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid (PubChem CID 123529964) has the molecular formula C35H36O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid
PubChem CID123529964
Molecular FormulaC35H36O4
Molecular Weight520.67 g/mol
Exact Mass520.26
IUPAC Name4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid
SMILESCC(=O)c1c(C)cc(-c2cc(-c3cc(C)c(C(=O)O)c(C)c3)cc(-c3cc(C)c(C(C)O)c(C)c3)c2)cc1C
InChIInChI=1S/C35H36O4/c1-18-9-26(10-19(2)32(18)24(7)36)29-15-30(27-11-20(3)33(25(8)37)21(4)12-27)17-31(16-29)28-13-22(5)34(35(38)39)23(6)14-28/h9-17,24,36H,1-8H3,(H,38,39)
InChIKeyRJVPXGJIZNQAQY-UHFFFAOYSA-N
XLogP8.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid with MolForge

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Related Compounds

dioxomanganese;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanol;1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;methane
CID 158482600
1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
(1S)-1-(4-fluoro-2,6-dimethylphenyl)ethanol
CID 106880220
4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid
CID 171862598
4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid
CID 152587410
2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid
CID 172876929
4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid
CID 139962404
2,6-dimethyl-4-(2-methylpropoxy)benzoic acid
CID 59820032
2-chloro-6-methyl-4-phenylbenzoic acid
CID 140590152
ethyl 2-acetyl-3-methyl-5-phenylbenzoate
CID 122378323
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid?
The IUPAC name of 4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid (CID 123529964) is 4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid is CC(=O)c1c(C)cc(-c2cc(-c3cc(C)c(C(=O)O)c(C)c3)cc(-c3cc(C)c(C(C)O)c(C)c3)c2)cc1C.
What is the InChIKey of 4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid?
The InChIKey is RJVPXGJIZNQAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O4/c1-18-9-26(10-19(2)32(18)24(7)36)29-15-30(27-11-20(3)33(25(8)37)21(4)12-27)17-31(16-29)28-13-22(5)34(35(38)39)23(6)14-28/h9-17,24,36H,1-8H3,(H,38,39).
What are the key properties of 4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid?
4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid has a molecular weight of 520.67 g/mol, XLogP of 8.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-acetyl-3,5-dimethylphenyl)-5-[4-(1-hydroxyethyl)-3,5-dimethylphenyl]phenyl]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 123529964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).