(2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid

C16H14Cl2O4 — CID 100539625

IUPAC(2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid
SMILESCOc1cccc(O[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)O)c1
InChIInChI=1S/C16H14Cl2O4/c1-21-12-3-2-4-13(9-12)22-15(16(19)20)7-10-5-6-11(17)8-14(10)18/h2-6,8-9,15H,7H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyRECNRASABIIPSE-HNNXBMFYSA-N
MW341.19 g/mol
LogP4.08
Rot. Bonds6

About (2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid

(2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid (PubChem CID 100539625) has the molecular formula C16H14Cl2O4 and a molecular weight of 341.19 g/mol. Its IUPAC name is (2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid
PubChem CID100539625
Molecular FormulaC16H14Cl2O4
Molecular Weight341.19 g/mol
Exact Mass340.03
IUPAC Name(2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid
SMILESCOc1cccc(O[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)O)c1
InChIInChI=1S/C16H14Cl2O4/c1-21-12-3-2-4-13(9-12)22-15(16(19)20)7-10-5-6-11(17)8-14(10)18/h2-6,8-9,15H,7H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyRECNRASABIIPSE-HNNXBMFYSA-N
XLogP4.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dichlorophenyl)-2-phenoxypropanoic acid
CID 133245608
(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545329
(2S)-3-(2,4-dichlorophenyl)-2-methoxypropanoic acid
CID 99924303
(2R)-2-(4-chlorophenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542483
(2R)-2-(4-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545345
(2R)-2-(3-methoxyphenoxy)-3-phenylpropanoic acid
CID 100524279
(2R)-2-(3-chlorophenoxy)-3-(2-ethylphenyl)propanoic acid
CID 100529696
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100550282
(2R)-3-(5-chloro-2-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 100537567
(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100533934
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547124
(2S)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547133

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid?
The IUPAC name of (2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid (CID 100539625) is (2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid is COc1cccc(O[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)O)c1.
What is the InChIKey of (2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid?
The InChIKey is RECNRASABIIPSE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14Cl2O4/c1-21-12-3-2-4-13(9-12)22-15(16(19)20)7-10-5-6-11(17)8-14(10)18/h2-6,8-9,15H,7H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid?
(2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid has a molecular weight of 341.19 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid is sourced from PubChem (CID 100539625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).