(2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid

C22H20O3 — CID 71547108

IUPAC(2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid
SMILESCc1cc(O[C@@H](Cc2ccccc2)C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C22H20O3/c1-16-14-19(12-13-20(16)18-10-6-3-7-11-18)25-21(22(23)24)15-17-8-4-2-5-9-17/h2-14,21H,15H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyRKLOUUBHZRRTMP-NRFANRHFSA-N
MW332.40 g/mol
LogP4.74
Rot. Bonds6

About (2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid

(2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid (PubChem CID 71547108) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid
PubChem CID71547108
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Name(2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid
SMILESCc1cc(O[C@@H](Cc2ccccc2)C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C22H20O3/c1-16-14-19(12-13-20(16)18-10-6-3-7-11-18)25-21(22(23)24)15-17-8-4-2-5-9-17/h2-14,21H,15H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyRKLOUUBHZRRTMP-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid (CID 71547108) is (2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid is Cc1cc(O[C@@H](Cc2ccccc2)C(=O)O)ccc1-c1ccccc1.
What is the InChIKey of (2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid?
The InChIKey is RKLOUUBHZRRTMP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20O3/c1-16-14-19(12-13-20(16)18-10-6-3-7-11-18)25-21(22(23)24)15-17-8-4-2-5-9-17/h2-14,21H,15H2,1H3,(H,23,24)/t21-/m0/s1.
What are the key properties of (2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid?
(2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic 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)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid is sourced from PubChem (CID 71547108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).