2-[2-(2-methylpropanoyl)phenyl]benzoic acid

C17H16O3 — CID 21063785

IUPAC2-[2-(2-methylpropanoyl)phenyl]benzoic acid
SMILESCC(C)C(=O)c1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C17H16O3/c1-11(2)16(18)14-9-5-3-7-12(14)13-8-4-6-10-15(13)17(19)20/h3-11H,1-2H3,(H,19,20)
InChIKeyXIVCNTXGABJKNX-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.89
Rot. Bonds4

About 2-[2-(2-methylpropanoyl)phenyl]benzoic acid

2-[2-(2-methylpropanoyl)phenyl]benzoic acid (PubChem CID 21063785) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[2-(2-methylpropanoyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropanoyl)phenyl]benzoic acid
PubChem CID21063785
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name2-[2-(2-methylpropanoyl)phenyl]benzoic acid
SMILESCC(C)C(=O)c1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C17H16O3/c1-11(2)16(18)14-9-5-3-7-12(14)13-8-4-6-10-15(13)17(19)20/h3-11H,1-2H3,(H,19,20)
InChIKeyXIVCNTXGABJKNX-UHFFFAOYSA-N
XLogP3.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-[2-(2-methylpropanoyl)phenyl]benzaldehyde
CID 174491970
2,5-bis(2-carboxyphenyl)terephthalic acid
CID 15619214
2-[2-(2-methoxyphenyl)phenyl]benzoic acid
CID 67896375
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
2-(2-propanoylphenyl)benzoic acid
CID 15194783
acetic acid;2-(2-carboxyphenyl)benzoic acid;propanoic acid
CID 174788541
1-(2-diphenylphosphanylphenyl)-2-methylpropan-1-one
CID 146507667
anthracene-9,10-dione;phthalic acid
CID 158904853
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
2-methyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 19361702

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropanoyl)phenyl]benzoic acid?
The IUPAC name of 2-[2-(2-methylpropanoyl)phenyl]benzoic acid (CID 21063785) is 2-[2-(2-methylpropanoyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-methylpropanoyl)phenyl]benzoic acid?
The canonical SMILES for 2-[2-(2-methylpropanoyl)phenyl]benzoic acid is CC(C)C(=O)c1ccccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methylpropanoyl)phenyl]benzoic acid?
The InChIKey is XIVCNTXGABJKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-11(2)16(18)14-9-5-3-7-12(14)13-8-4-6-10-15(13)17(19)20/h3-11H,1-2H3,(H,19,20).
What are the key properties of 2-[2-(2-methylpropanoyl)phenyl]benzoic acid?
2-[2-(2-methylpropanoyl)phenyl]benzoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropanoyl)phenyl]benzoic acid is sourced from PubChem (CID 21063785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).