2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid

C21H16Cl2O4 — CID 133241354

IUPAC2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(Cl)ccc1Oc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2O4/c22-15-6-9-18(10-7-15)27-20(21(24)25)13-14-12-16(23)8-11-19(14)26-17-4-2-1-3-5-17/h1-12,20H,13H2,(H,24,25)
InChIKeyGIDWTKVEMGZEDI-UHFFFAOYSA-N
MW403.26 g/mol
LogP5.86
Rot. Bonds7

About 2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid

2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid (PubChem CID 133241354) has the molecular formula C21H16Cl2O4 and a molecular weight of 403.26 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
PubChem CID133241354
Molecular FormulaC21H16Cl2O4
Molecular Weight403.26 g/mol
Exact Mass402.04
IUPAC Name2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(Cl)ccc1Oc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2O4/c22-15-6-9-18(10-7-15)27-20(21(24)25)13-14-12-16(23)8-11-19(14)26-17-4-2-1-3-5-17/h1-12,20H,13H2,(H,24,25)
InChIKeyGIDWTKVEMGZEDI-UHFFFAOYSA-N
XLogP5.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.26
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100550207
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100550282
3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133241367
(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 100550157
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 100550322
3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 133241357
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100550176
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100550251
(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
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid
CID 100550485
3-(2,4-dichlorophenyl)-2-phenoxypropanoic acid
CID 133245608

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid (CID 133241354) is 2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid is O=C(O)C(Cc1cc(Cl)ccc1Oc1ccccc1)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid?
The InChIKey is GIDWTKVEMGZEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O4/c22-15-6-9-18(10-7-15)27-20(21(24)25)13-14-12-16(23)8-11-19(14)26-17-4-2-1-3-5-17/h1-12,20H,13H2,(H,24,25).
What are the key properties of 2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid?
2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid has a molecular weight of 403.26 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 133241354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).