2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid

C18H18O4 — CID 70040052

IUPAC2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)C(CO)c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C18H18O4/c1-11-8-12(2)16(14(9-11)18(21)22)17(20)15(10-19)13-6-4-3-5-7-13/h3-9,15,19H,10H2,1-2H3,(H,21,22)
InChIKeyCACVMHNCVHVTAJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.96
Rot. Bonds5

About 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid

2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid (PubChem CID 70040052) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid
PubChem CID70040052
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)C(CO)c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C18H18O4/c1-11-8-12(2)16(14(9-11)18(21)22)17(20)15(10-19)13-6-4-3-5-7-13/h3-9,15,19H,10H2,1-2H3,(H,21,22)
InChIKeyCACVMHNCVHVTAJ-UHFFFAOYSA-N
XLogP2.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid
CID 70042456
3,3-diphenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 3112974
3-hydroxy-1-(2-hydroxyphenyl)-2-phenylpropan-1-one
CID 175475394
(3S)-3-(4-methylphenyl)-3-phenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 2249230
benzoic acid;2-methyl-1-phenylpropane-1,3-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 175366871
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylpropan-1-one
CID 13359570
2-[(1S)-2-hydroxy-1-phenylethyl]-3,5-dimethylphenol
CID 23628862
1-(2-fluoro-4,6-dimethylphenyl)-2-methoxy-2-phenylethanone
CID 106880956
2-(2-carboxy-2-phenylethyl)benzoic acid
CID 67665092
5-(2-hydroxy-2-phenylacetyl)benzene-1,2,3,4-tetracarboxylic acid
CID 151883431
1-(2,6-dimethylphenyl)-2-phenyl-4-phosphorosobutan-1-one
CID 70014464
1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one
CID 146009774

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid?
The IUPAC name of 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid (CID 70040052) is 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid is Cc1cc(C)c(C(=O)C(CO)c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid?
The InChIKey is CACVMHNCVHVTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-11-8-12(2)16(14(9-11)18(21)22)17(20)15(10-19)13-6-4-3-5-7-13/h3-9,15,19H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid?
2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 70040052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).