2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid

C20H22ClFO2 — CID 10593905

IUPAC2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(C(F)C(C)(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C20H22ClFO2/c1-13(2)15-6-8-16(9-7-15)18(22)20(3,19(23)24)12-14-4-10-17(21)11-5-14/h4-11,13,18H,12H2,1-3H3,(H,23,24)
InChIKeyZMVSDMQINKQYLH-UHFFFAOYSA-N
MW348.85 g/mol
LogP5.81
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid

2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid (PubChem CID 10593905) has the molecular formula C20H22ClFO2 and a molecular weight of 348.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
PubChem CID10593905
Molecular FormulaC20H22ClFO2
Molecular Weight348.85 g/mol
Exact Mass348.13
IUPAC Name2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(C(F)C(C)(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C20H22ClFO2/c1-13(2)15-6-8-16(9-7-15)18(22)20(3,19(23)24)12-14-4-10-17(21)11-5-14/h4-11,13,18H,12H2,1-3H3,(H,23,24)
InChIKeyZMVSDMQINKQYLH-UHFFFAOYSA-N
XLogP5.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.85
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
CID 16197
Chf-5074
CID 9996409
Bis(4-chlorophenyl)acetic acid
CID 6730
3,3,3-Tris(4-chlorophenyl)propanoic acid
CID 75107
beta-(p-Chlorophenyl)propionic acid
CID 123137
4-(4-Chlorophenyl)cyclohexane-1-carboxylic acid
CID 2735792
1-(4-Chlorophenyl)cyclohexanecarboxylic acid
CID 100873
DL-2-(4-chlorophenyl)propanoic acid
CID 102525
2-[2-(4-chlorophenyl)-2-adamantyl]acetic Acid
CID 1475853
7-(4-Chlorophenyl)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)heptanoic acid
CID 15616467
3-[4-[2-(2-Chlorophenyl)ethynyl]phenyl]propanoic acid
CID 58319121
2-(4-Chloro-3-fluoro-4''-trifluoromethyl-[1,1';3',1'']terphenyl-5'-yl)-4-methyl-pentanoic acid
CID 59004757

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid (CID 10593905) is 2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid is CC(C)c1ccc(C(F)C(C)(Cc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid?
The InChIKey is ZMVSDMQINKQYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFO2/c1-13(2)15-6-8-16(9-7-15)18(22)20(3,19(23)24)12-14-4-10-17(21)11-5-14/h4-11,13,18H,12H2,1-3H3,(H,23,24).
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid?
2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid has a molecular weight of 348.85 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-fluoro-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 10593905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).