3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid

C17H18O3 — CID 3468322

IUPAC3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid
SMILESCOc1ccc(C)cc1C(CC(=O)O)c1ccccc1
InChIInChI=1S/C17H18O3/c1-12-8-9-16(20-2)15(10-12)14(11-17(18)19)13-6-4-3-5-7-13/h3-10,14H,11H2,1-2H3,(H,18,19)
InChIKeyKSLPLDLDQANKOD-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.61
Rot. Bonds5

About 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid

3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid (PubChem CID 3468322) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid
PubChem CID3468322
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid
SMILESCOc1ccc(C)cc1C(CC(=O)O)c1ccccc1
InChIInChI=1S/C17H18O3/c1-12-8-9-16(20-2)15(10-12)14(11-17(18)19)13-6-4-3-5-7-13/h3-10,14H,11H2,1-2H3,(H,18,19)
InChIKeyKSLPLDLDQANKOD-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid (CID 3468322) is 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid is COc1ccc(C)cc1C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid?
The InChIKey is KSLPLDLDQANKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12-8-9-16(20-2)15(10-12)14(11-17(18)19)13-6-4-3-5-7-13/h3-10,14H,11H2,1-2H3,(H,18,19).
What are the key properties of 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid?
3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid is sourced from PubChem (CID 3468322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).