(2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid

C23H22O3 — CID 71544683

IUPAC(2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid
SMILESCc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C23H22O3/c1-16-8-6-7-11-20(16)21-13-12-19(14-17(21)2)26-22(23(24)25)15-18-9-4-3-5-10-18/h3-14,22H,15H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyOCEULPGNJHJWSZ-QFIPXVFZSA-N
MW346.43 g/mol
LogP5.05
Rot. Bonds6

About (2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid

(2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid (PubChem CID 71544683) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid
PubChem CID71544683
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name(2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid
SMILESCc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C23H22O3/c1-16-8-6-7-11-20(16)21-13-12-19(14-17(21)2)26-22(23(24)25)15-18-9-4-3-5-10-18/h3-14,22H,15H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyOCEULPGNJHJWSZ-QFIPXVFZSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid (CID 71544683) is (2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid is Cc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1C.
What is the InChIKey of (2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid?
The InChIKey is OCEULPGNJHJWSZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22O3/c1-16-8-6-7-11-20(16)21-13-12-19(14-17(21)2)26-22(23(24)25)15-18-9-4-3-5-10-18/h3-14,22H,15H2,1-2H3,(H,24,25)/t22-/m0/s1.
What are the key properties of (2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid?
(2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid has a molecular weight of 346.43 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 71544683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).