3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid

C16H14Cl2O3 — CID 21322577

IUPAC3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H14Cl2O3/c1-10(8-16(19)20)11-2-5-13(6-3-11)21-15-7-4-12(17)9-14(15)18/h2-7,9-10H,8H2,1H3,(H,19,20)
InChIKeyGUUJYCWYHBMJMJ-UHFFFAOYSA-N
MW325.19 g/mol
LogP5.36
Rot. Bonds5

About 3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid

3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid (PubChem CID 21322577) has the molecular formula C16H14Cl2O3 and a molecular weight of 325.19 g/mol. Its IUPAC name is 3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid
PubChem CID21322577
Molecular FormulaC16H14Cl2O3
Molecular Weight325.19 g/mol
Exact Mass324.03
IUPAC Name3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H14Cl2O3/c1-10(8-16(19)20)11-2-5-13(6-3-11)21-15-7-4-12(17)9-14(15)18/h2-7,9-10H,8H2,1H3,(H,19,20)
InChIKeyGUUJYCWYHBMJMJ-UHFFFAOYSA-N
XLogP5.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.19
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid?
The IUPAC name of 3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid (CID 21322577) is 3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid is CC(CC(=O)O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid?
The InChIKey is GUUJYCWYHBMJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O3/c1-10(8-16(19)20)11-2-5-13(6-3-11)21-15-7-4-12(17)9-14(15)18/h2-7,9-10H,8H2,1H3,(H,19,20).
What are the key properties of 3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid?
3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid has a molecular weight of 325.19 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dichlorophenoxy)phenyl]butanoic acid is sourced from PubChem (CID 21322577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).