(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid

C15H13ClO3 — CID 11460087

IUPAC(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1
InChIKeyCPBLTMSKPQDJPW-AWEZNQCLSA-N
MW276.72 g/mol
LogP3.41
Rot. Bonds5

About (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid

(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid (PubChem CID 11460087) has the molecular formula C15H13ClO3 and a molecular weight of 276.72 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
PubChem CID11460087
Molecular FormulaC15H13ClO3
Molecular Weight276.72 g/mol
Exact Mass276.06
IUPAC Name(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1
InChIKeyCPBLTMSKPQDJPW-AWEZNQCLSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid (CID 11460087) is (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid?
The InChIKey is CPBLTMSKPQDJPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid?
(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid has a molecular weight of 276.72 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid is sourced from PubChem (CID 11460087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).