4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid

C16H13FO3 — CID 70007981

IUPAC4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid
SMILESCc1cc(CC(=O)c2ccc(F)cc2)ccc1C(=O)O
InChIInChI=1S/C16H13FO3/c1-10-8-11(2-7-14(10)16(19)20)9-15(18)12-3-5-13(17)6-4-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyYJZJYECTRSFTPH-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.26
Rot. Bonds4

About 4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid

4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid (PubChem CID 70007981) has the molecular formula C16H13FO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid
PubChem CID70007981
Molecular FormulaC16H13FO3
Molecular Weight272.28 g/mol
Exact Mass272.08
IUPAC Name4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid
SMILESCc1cc(CC(=O)c2ccc(F)cc2)ccc1C(=O)O
InChIInChI=1S/C16H13FO3/c1-10-8-11(2-7-14(10)16(19)20)9-15(18)12-3-5-13(17)6-4-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyYJZJYECTRSFTPH-UHFFFAOYSA-N
XLogP3.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)ethanone
CID 63194906
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
(4-fluorophenyl)-[4-(2-hydroxybutyl)-2-methylphenyl]methanone
CID 142346574
2-[4-(4-fluorobenzoyl)phenyl]-1-phenylethanone
CID 102580971
1-(4-fluorophenyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 62549306
1-(4-ethylphenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373157
1-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]ethanone
CID 165436365
2-(3,4-dimethylphenyl)-1-(4-fluoro-3,5-dimethylphenyl)ethanone
CID 65299275
2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)ethanone
CID 54958156
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid (CID 70007981) is 4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid is Cc1cc(CC(=O)c2ccc(F)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid?
The InChIKey is YJZJYECTRSFTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3/c1-10-8-11(2-7-14(10)16(19)20)9-15(18)12-3-5-13(17)6-4-12/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid?
4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid has a molecular weight of 272.28 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid is sourced from PubChem (CID 70007981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).