(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid

C17H17ClO5 — CID 100545329

IUPAC(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](Oc2cccc(Cl)c2)C(=O)O)c(OC)c1
InChIInChI=1S/C17H17ClO5/c1-21-13-7-6-11(15(10-13)22-2)8-16(17(19)20)23-14-5-3-4-12(18)9-14/h3-7,9-10,16H,8H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyFVEOPMSXTGXNRP-INIZCTEOSA-N
MW336.77 g/mol
LogP3.43
Rot. Bonds7

About (2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid

(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid (PubChem CID 100545329) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
PubChem CID100545329
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Name(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](Oc2cccc(Cl)c2)C(=O)O)c(OC)c1
InChIInChI=1S/C17H17ClO5/c1-21-13-7-6-11(15(10-13)22-2)8-16(17(19)20)23-14-5-3-4-12(18)9-14/h3-7,9-10,16H,8H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyFVEOPMSXTGXNRP-INIZCTEOSA-N
XLogP3.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545345
(2S)-2-(2-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545306
(2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid
CID 100539625
3-(2,4-dimethoxyphenyl)-2-(2-methylphenoxy)propanoic acid
CID 133241119
(2R)-2-(3-chlorophenoxy)-3-(2-ethylphenyl)propanoic acid
CID 100529696
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100550282
(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100533934
(2S)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547133
2-(4-chlorophenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240973
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547124
(2R)-3-(2,4-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100545736
(2R)-2-(4-chlorophenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid (CID 100545329) is (2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid is COc1ccc(C[C@H](Oc2cccc(Cl)c2)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid?
The InChIKey is FVEOPMSXTGXNRP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17ClO5/c1-21-13-7-6-11(15(10-13)22-2)8-16(17(19)20)23-14-5-3-4-12(18)9-14/h3-7,9-10,16H,8H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid?
(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid has a molecular weight of 336.77 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 100545329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).