(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid

C17H16Cl2O4 — CID 100547805

IUPAC(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid
SMILESCOc1ccc(C[C@H](Oc2ccc(Cl)c(C)c2)C(=O)O)cc1Cl
InChIInChI=1S/C17H16Cl2O4/c1-10-7-12(4-5-13(10)18)23-16(17(20)21)9-11-3-6-15(22-2)14(19)8-11/h3-8,16H,9H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyNVWAXIQVTCTPAM-INIZCTEOSA-N
MW355.22 g/mol
LogP4.39
Rot. Bonds6

About (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid

(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid (PubChem CID 100547805) has the molecular formula C17H16Cl2O4 and a molecular weight of 355.22 g/mol. Its IUPAC name is (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid
PubChem CID100547805
Molecular FormulaC17H16Cl2O4
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid
SMILESCOc1ccc(C[C@H](Oc2ccc(Cl)c(C)c2)C(=O)O)cc1Cl
InChIInChI=1S/C17H16Cl2O4/c1-10-7-12(4-5-13(10)18)23-16(17(20)21)9-11-3-6-15(22-2)14(19)8-11/h3-8,16H,9H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyNVWAXIQVTCTPAM-INIZCTEOSA-N
XLogP4.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 100547766
3-(3-chloro-4-methoxyphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133241237
(2R)-2-(4-chloro-3-methylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100546009
2-(4-chloro-3-methylphenoxy)-3-(3,5-dimethylphenyl)propanoic acid
CID 133245203
(2R)-2-(4-chloro-3-methylphenoxy)-3-(3-methylphenyl)propanoic acid
CID 100525071
3-(3-chloro-4-methoxyphenyl)-2-(2-chlorophenoxy)propanoic acid
CID 133241239
(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid
CID 133241251
3-(3-chloro-4-methylphenyl)-2-phenoxypropanoic acid
CID 133245547
(2R)-2-(3,4-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531124
3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133245536

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid (CID 100547805) is (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid is COc1ccc(C[C@H](Oc2ccc(Cl)c(C)c2)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid?
The InChIKey is NVWAXIQVTCTPAM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16Cl2O4/c1-10-7-12(4-5-13(10)18)23-16(17(20)21)9-11-3-6-15(22-2)14(19)8-11/h3-8,16H,9H2,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid?
(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid has a molecular weight of 355.22 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid is sourced from PubChem (CID 100547805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).