(2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid

C22H20O3 — CID 100525101

IUPAC(2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
SMILESCc1cccc(C[C@H](Oc2ccc(-c3ccccc3)cc2)C(=O)O)c1
InChIInChI=1S/C22H20O3/c1-16-6-5-7-17(14-16)15-21(22(23)24)25-20-12-10-19(11-13-20)18-8-3-2-4-9-18/h2-14,21H,15H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyQPTZZMZHXXVFNY-NRFANRHFSA-N
MW332.40 g/mol
LogP4.74
Rot. Bonds6

About (2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid

(2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid (PubChem CID 100525101) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
PubChem CID100525101
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Name(2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
SMILESCc1cccc(C[C@H](Oc2ccc(-c3ccccc3)cc2)C(=O)O)c1
InChIInChI=1S/C22H20O3/c1-16-6-5-7-17(14-16)15-21(22(23)24)25-20-12-10-19(11-13-20)18-8-3-2-4-9-18/h2-14,21H,15H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyQPTZZMZHXXVFNY-NRFANRHFSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid
CID 71544681
(2S)-3-(3-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100525262
3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133245412
2-(3-methoxyphenoxy)-3-(3-methylphenyl)propanoic acid
CID 133148719
(2R)-2-(4-chloro-3-methylphenoxy)-3-(3-methylphenyl)propanoic acid
CID 100525071
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025
(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100527919
(2R)-3-(4-ethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100530411
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298
(2R)-3-(2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100524579
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid (CID 100525101) is (2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid is Cc1cccc(C[C@H](Oc2ccc(-c3ccccc3)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid?
The InChIKey is QPTZZMZHXXVFNY-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20O3/c1-16-6-5-7-17(14-16)15-21(22(23)24)25-20-12-10-19(11-13-20)18-8-3-2-4-9-18/h2-14,21H,15H2,1H3,(H,23,24)/t21-/m0/s1.
What are the key properties of (2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid?
(2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid has a molecular weight of 332.40 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid is sourced from PubChem (CID 100525101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).