2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid

C20H21FO3 — CID 139887967

IUPAC2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
SMILESCC(C)CC(CC(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C20H21FO3/c1-13(2)11-17(20(23)24)12-19(22)16-5-3-14(4-6-16)15-7-9-18(21)10-8-15/h3-10,13,17H,11-12H2,1-2H3,(H,23,24)
InChIKeyUQKXUABILRTCOJ-UHFFFAOYSA-N
MW328.38 g/mol
LogP4.81
Rot. Bonds7

About 2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid

2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid (PubChem CID 139887967) has the molecular formula C20H21FO3 and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
PubChem CID139887967
Molecular FormulaC20H21FO3
Molecular Weight328.38 g/mol
Exact Mass328.15
IUPAC Name2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
SMILESCC(C)CC(CC(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C20H21FO3/c1-13(2)11-17(20(23)24)12-19(22)16-5-3-14(4-6-16)15-7-9-18(21)10-8-15/h3-10,13,17H,11-12H2,1-2H3,(H,23,24)
InChIKeyUQKXUABILRTCOJ-UHFFFAOYSA-N
XLogP4.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685
4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
CID 24835772
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
2-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]-4-methylpentanoic acid
CID 119252939
1-[4-(4-fluorophenyl)phenyl]-2-methoxyethanone
CID 146011430
4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 70692011
4-[(3S)-3-carboxyhexanoyl]benzoic acid
CID 125465911
but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne
CID 159398973
2-benzyl-4-methylpentanoic acid
CID 15416243
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
(3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal
CID 135283932

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid (CID 139887967) is 2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid is CC(C)CC(CC(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid?
The InChIKey is UQKXUABILRTCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO3/c1-13(2)11-17(20(23)24)12-19(22)16-5-3-14(4-6-16)15-7-9-18(21)10-8-15/h3-10,13,17H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid?
2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid has a molecular weight of 328.38 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid is sourced from PubChem (CID 139887967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).