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

C21H17ClO4 — CID 44589899

IUPAC2-(4-chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1Oc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO4/c22-16-10-12-18(13-11-16)26-20(21(23)24)14-15-6-4-5-9-19(15)25-17-7-2-1-3-8-17/h1-13,20H,14H2,(H,23,24)
InChIKeySJOZBLXFYQACDD-UHFFFAOYSA-N
MW368.82 g/mol
LogP5.21
Rot. Bonds7

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

2-(4-chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid (PubChem CID 44589899) has the molecular formula C21H17ClO4 and a molecular weight of 368.82 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid
PubChem CID44589899
Molecular FormulaC21H17ClO4
Molecular Weight368.82 g/mol
Exact Mass368.08
IUPAC Name2-(4-chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1Oc1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO4/c22-16-10-12-18(13-11-16)26-20(21(23)24)14-15-6-4-5-9-19(15)25-17-7-2-1-3-8-17/h1-13,20H,14H2,(H,23,24)
InChIKeySJOZBLXFYQACDD-UHFFFAOYSA-N
XLogP5.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.82
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid (CID 44589899) is 2-(4-chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid is O=C(O)C(Cc1ccccc1Oc1ccccc1)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid?
The InChIKey is SJOZBLXFYQACDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO4/c22-16-10-12-18(13-11-16)26-20(21(23)24)14-15-6-4-5-9-19(15)25-17-7-2-1-3-8-17/h1-13,20H,14H2,(H,23,24).
What are the key properties of 2-(4-chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid?
2-(4-chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid has a molecular weight of 368.82 g/mol, XLogP of 5.21, 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-(2-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 44589899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).