3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid

C17H17ClO3 — CID 82051616

IUPAC3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C17H17ClO3/c1-12-10-13(7-9-17(19)20)6-8-16(12)21-11-14-4-2-3-5-15(14)18/h2-6,8,10H,7,9,11H2,1H3,(H,19,20)
InChIKeyREPLRDIJDIZMOD-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.24
Rot. Bonds6

About 3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid

3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid (PubChem CID 82051616) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid
PubChem CID82051616
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C17H17ClO3/c1-12-10-13(7-9-17(19)20)6-8-16(12)21-11-14-4-2-3-5-15(14)18/h2-6,8,10H,7,9,11H2,1H3,(H,19,20)
InChIKeyREPLRDIJDIZMOD-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid (CID 82051616) is 3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1OCc1ccccc1Cl.
What is the InChIKey of 3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid?
The InChIKey is REPLRDIJDIZMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-12-10-13(7-9-17(19)20)6-8-16(12)21-11-14-4-2-3-5-15(14)18/h2-6,8,10H,7,9,11H2,1H3,(H,19,20).
What are the key properties of 3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid?
3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid has a molecular weight of 304.77 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 82051616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).