(2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid

C21H17ClO3 — CID 44590003

IUPAC(2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO3/c22-18-10-12-19(13-11-18)25-20(21(23)24)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-13,20H,14H2,(H,23,24)/t20-/m0/s1
InChIKeyDYZWIPDIDSFNLE-FQEVSTJZSA-N
MW352.82 g/mol
LogP5.08
Rot. Bonds6

About (2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid

(2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid (PubChem CID 44590003) has the molecular formula C21H17ClO3 and a molecular weight of 352.82 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid
PubChem CID44590003
Molecular FormulaC21H17ClO3
Molecular Weight352.82 g/mol
Exact Mass352.09
IUPAC Name(2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO3/c22-18-10-12-19(13-11-18)25-20(21(23)24)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-13,20H,14H2,(H,23,24)/t20-/m0/s1
InChIKeyDYZWIPDIDSFNLE-FQEVSTJZSA-N
XLogP5.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 55.08
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-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid (CID 44590003) is (2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid?
The InChIKey is DYZWIPDIDSFNLE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17ClO3/c22-18-10-12-19(13-11-18)25-20(21(23)24)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-13,20H,14H2,(H,23,24)/t20-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid?
(2S)-2-(4-chlorophenoxy)-3-(4-phenylphenyl)propanoic acid has a molecular weight of 352.82 g/mol, XLogP of 5.08, 6 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-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 44590003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).