(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid

C16H15ClO4 — CID 100533934

IUPAC(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid
SMILESCOc1ccc(O[C@@H](Cc2cccc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C16H15ClO4/c1-20-13-5-7-14(8-6-13)21-15(16(18)19)10-11-3-2-4-12(17)9-11/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyDVGZFSJHXWOSCZ-HNNXBMFYSA-N
MW306.75 g/mol
LogP3.42
Rot. Bonds6

About (2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid

(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid (PubChem CID 100533934) has the molecular formula C16H15ClO4 and a molecular weight of 306.75 g/mol. Its IUPAC name is (2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid
PubChem CID100533934
Molecular FormulaC16H15ClO4
Molecular Weight306.75 g/mol
Exact Mass306.07
IUPAC Name(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid
SMILESCOc1ccc(O[C@@H](Cc2cccc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C16H15ClO4/c1-20-13-5-7-14(8-6-13)21-15(16(18)19)10-11-3-2-4-12(17)9-11/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyDVGZFSJHXWOSCZ-HNNXBMFYSA-N
XLogP3.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-chlorophenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542483
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
(2R)-2-(3-chlorophenoxy)-3-phenylpropanoic acid
CID 100524120
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
(2R)-2-(3-methoxyphenoxy)-3-phenylpropanoic acid
CID 100524279
2-(3-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241068
(2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528397
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545329
(2R)-2-(3-chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544750
2-(3-methoxyphenoxy)-3-(3-methylphenyl)propanoic acid
CID 133148719
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid?
The IUPAC name of (2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid (CID 100533934) is (2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid is COc1ccc(O[C@@H](Cc2cccc(Cl)c2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid?
The InChIKey is DVGZFSJHXWOSCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15ClO4/c1-20-13-5-7-14(8-6-13)21-15(16(18)19)10-11-3-2-4-12(17)9-11/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid?
(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid has a molecular weight of 306.75 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid is sourced from PubChem (CID 100533934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).