3-(2-methylpropanoyl)-4-phenylbenzoic acid

C17H16O3 — CID 174547928

IUPAC3-(2-methylpropanoyl)-4-phenylbenzoic acid
SMILESCC(C)C(=O)c1cc(C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C17H16O3/c1-11(2)16(18)15-10-13(17(19)20)8-9-14(15)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)
InChIKeyUKHLDUIAIDCAOP-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.89
Rot. Bonds4

About 3-(2-methylpropanoyl)-4-phenylbenzoic acid

3-(2-methylpropanoyl)-4-phenylbenzoic acid (PubChem CID 174547928) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(2-methylpropanoyl)-4-phenylbenzoic acid.

Molecular Properties

Compound Name3-(2-methylpropanoyl)-4-phenylbenzoic acid
PubChem CID174547928
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-(2-methylpropanoyl)-4-phenylbenzoic acid
SMILESCC(C)C(=O)c1cc(C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C17H16O3/c1-11(2)16(18)15-10-13(17(19)20)8-9-14(15)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)
InChIKeyUKHLDUIAIDCAOP-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-methyl-1-(4-methyl-3-phenylphenyl)propan-1-one
CID 82117119
4-acetyl-3-phenylbenzoic acid
CID 139966982
2-[2-(2-methylpropanoyl)phenyl]benzoic acid
CID 21063785
2-methyl-1-[4-phenyl-3-[(propan-2-ylamino)methyl]phenyl]propan-1-one
CID 157231679
2-(2-phenylphenyl)terephthalic acid
CID 67851740
benzoic acid;ethane;bis(2-phenylbenzoic acid)
CID 158851382
3-dodecyl-4-phenylbenzoic acid
CID 19933758
zinc bis(4-carboxy-2-phenylbenzenethiolate)
CID 158764279
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
biphenylene-2-carboxylic acid;hydrochloride
CID 70419826
1-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-one
CID 146006704
lithium;9,10-dioxoanthracene-2-carboxylic acid;hydride
CID 174801705

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoyl)-4-phenylbenzoic acid?
The IUPAC name of 3-(2-methylpropanoyl)-4-phenylbenzoic acid (CID 174547928) is 3-(2-methylpropanoyl)-4-phenylbenzoic acid.
What is the SMILES notation for 3-(2-methylpropanoyl)-4-phenylbenzoic acid?
The canonical SMILES for 3-(2-methylpropanoyl)-4-phenylbenzoic acid is CC(C)C(=O)c1cc(C(=O)O)ccc1-c1ccccc1.
What is the InChIKey of 3-(2-methylpropanoyl)-4-phenylbenzoic acid?
The InChIKey is UKHLDUIAIDCAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-11(2)16(18)15-10-13(17(19)20)8-9-14(15)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20).
What are the key properties of 3-(2-methylpropanoyl)-4-phenylbenzoic acid?
3-(2-methylpropanoyl)-4-phenylbenzoic 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 3-(2-methylpropanoyl)-4-phenylbenzoic acid is sourced from PubChem (CID 174547928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).