3-(4-butoxyphenyl)-3-phenylpropanoic acid

C19H22O3 — CID 16738035

IUPAC3-(4-butoxyphenyl)-3-phenylpropanoic acid
SMILESCCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H22O3/c1-2-3-13-22-17-11-9-16(10-12-17)18(14-19(20)21)15-7-5-4-6-8-15/h4-12,18H,2-3,13-14H2,1H3,(H,20,21)
InChIKeyXSTJYPVMOMXVNU-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.47
Rot. Bonds8

About 3-(4-butoxyphenyl)-3-phenylpropanoic acid

3-(4-butoxyphenyl)-3-phenylpropanoic acid (PubChem CID 16738035) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-3-phenylpropanoic acid
PubChem CID16738035
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name3-(4-butoxyphenyl)-3-phenylpropanoic acid
SMILESCCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H22O3/c1-2-3-13-22-17-11-9-16(10-12-17)18(14-19(20)21)15-7-5-4-6-8-15/h4-12,18H,2-3,13-14H2,1H3,(H,20,21)
InChIKeyXSTJYPVMOMXVNU-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-3-phenylpropanoic acid?
The IUPAC name of 3-(4-butoxyphenyl)-3-phenylpropanoic acid (CID 16738035) is 3-(4-butoxyphenyl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(4-butoxyphenyl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(4-butoxyphenyl)-3-phenylpropanoic acid is CCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-3-phenylpropanoic acid?
The InChIKey is XSTJYPVMOMXVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-2-3-13-22-17-11-9-16(10-12-17)18(14-19(20)21)15-7-5-4-6-8-15/h4-12,18H,2-3,13-14H2,1H3,(H,20,21).
What are the key properties of 3-(4-butoxyphenyl)-3-phenylpropanoic acid?
3-(4-butoxyphenyl)-3-phenylpropanoic acid has a molecular weight of 298.38 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-3-phenylpropanoic acid is sourced from PubChem (CID 16738035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).