2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid

C16H15ClO3 — CID 3054672

IUPAC2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C16H15ClO3/c1-11(16(18)19)20-15-8-4-13(5-9-15)10-12-2-6-14(17)7-3-12/h2-9,11H,10H2,1H3,(H,18,19)
InChIKeySWQUMTOEXNNWLG-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.78
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid

2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid (PubChem CID 3054672) has the molecular formula C16H15ClO3 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid
PubChem CID3054672
Molecular FormulaC16H15ClO3
Molecular Weight290.75 g/mol
Exact Mass290.07
IUPAC Name2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C16H15ClO3/c1-11(16(18)19)20-15-8-4-13(5-9-15)10-12-2-6-14(17)7-3-12/h2-9,11H,10H2,1H3,(H,18,19)
InChIKeySWQUMTOEXNNWLG-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid (CID 3054672) is 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid is CC(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid?
The InChIKey is SWQUMTOEXNNWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3/c1-11(16(18)19)20-15-8-4-13(5-9-15)10-12-2-6-14(17)7-3-12/h2-9,11H,10H2,1H3,(H,18,19).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid?
2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid has a molecular weight of 290.75 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 3054672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).