(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid

C16H15FO2 — CID 42073733

IUPAC(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc([C@@H](CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H15FO2/c1-11-3-2-4-13(9-11)15(10-16(18)19)12-5-7-14(17)8-6-12/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyUDGVYZCDUIRRTK-HNNXBMFYSA-N
MW258.29 g/mol
LogP3.74
Rot. Bonds4

About (3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid

(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid (PubChem CID 42073733) has the molecular formula C16H15FO2 and a molecular weight of 258.29 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid
PubChem CID42073733
Molecular FormulaC16H15FO2
Molecular Weight258.29 g/mol
Exact Mass258.11
IUPAC Name(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc([C@@H](CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H15FO2/c1-11-3-2-4-13(9-11)15(10-16(18)19)12-5-7-14(17)8-6-12/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyUDGVYZCDUIRRTK-HNNXBMFYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
CID 166063960
2-(4-fluorophenyl)-N-[(R)-(3-methylphenyl)-phenylmethyl]acetamide
CID 100750032
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
3-(4-fluorophenoxy)-2-(3-methylphenyl)propanoic acid
CID 117243455
3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23882208
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanoic acid
CID 3542496
3-(4-bromophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 66669284
3-(7-methylimidazo[1,2-a]pyridin-3-yl)-3-(3-methylphenyl)propanoic acid
CID 42879887

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid (CID 42073733) is (3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid is Cc1cccc([C@@H](CC(=O)O)c2ccc(F)cc2)c1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid?
The InChIKey is UDGVYZCDUIRRTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15FO2/c1-11-3-2-4-13(9-11)15(10-16(18)19)12-5-7-14(17)8-6-12/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid?
(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid has a molecular weight of 258.29 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 42073733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).