2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one

C18H18O5 — CID 157214158

IUPAC2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one
SMILESCC(C)=O.Cc1c(C(=O)O)ccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C15H12O4.C3H6O/c1-9-11(14(16)17)7-8-12(13(9)15(18)19)10-5-3-2-4-6-10;1-3(2)4/h2-8H,1H3,(H,16,17)(H,18,19);1-2H3
InChIKeyASFKLLVXRUNTJY-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.65
Rot. Bonds3

About 2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one

2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one (PubChem CID 157214158) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one.

Molecular Properties

Compound Name2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one
PubChem CID157214158
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one
SMILESCC(C)=O.Cc1c(C(=O)O)ccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C15H12O4.C3H6O/c1-9-11(14(16)17)7-8-12(13(9)15(18)19)10-5-3-2-4-6-10;1-3(2)4/h2-8H,1H3,(H,16,17)(H,18,19);1-2H3
InChIKeyASFKLLVXRUNTJY-UHFFFAOYSA-N
XLogP3.65
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3,4-diphenylbenzoic acid
CID 118554966
2-methyl-3-(methylamino)-6-phenylbenzoic acid
CID 69191389
2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid
CID 67541759
2-methyl-4-thiophen-2-ylbenzene-1,3-dicarboxylic acid
CID 151454780
2-hydroxy-3-methyl-4-(2-phenylphenyl)benzoic acid
CID 19102967
2-methyl-4-phenyl-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
CID 91062779
3-phenylphthalic acid;dihydrobromide
CID 67683459
4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid
CID 141342382
fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene
CID 162621778
2,3-dimethylterephthalic acid
CID 158313107
4-(2,4-dichlorophenyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174558705
4-cyclopenta-1,3-dien-1-yl-2-methylbenzene-1,3-dicarboxylic acid
CID 174392728

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one?
The IUPAC name of 2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one (CID 157214158) is 2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one.
What is the SMILES notation for 2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one?
The canonical SMILES for 2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one is CC(C)=O.Cc1c(C(=O)O)ccc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one?
The InChIKey is ASFKLLVXRUNTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4.C3H6O/c1-9-11(14(16)17)7-8-12(13(9)15(18)19)10-5-3-2-4-6-10;1-3(2)4/h2-8H,1H3,(H,16,17)(H,18,19);1-2H3.
What are the key properties of 2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one?
2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one has a molecular weight of 314.34 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one is sourced from PubChem (CID 157214158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).