3-(4-pentoxyphenyl)-3-phenylpropanoic acid

C20H24O3 — CID 16738036

IUPAC3-(4-pentoxyphenyl)-3-phenylpropanoic acid
SMILESCCCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H24O3/c1-2-3-7-14-23-18-12-10-17(11-13-18)19(15-20(21)22)16-8-5-4-6-9-16/h4-6,8-13,19H,2-3,7,14-15H2,1H3,(H,21,22)
InChIKeyCRZYIJHWMNLUAC-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.86
Rot. Bonds9

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

3-(4-pentoxyphenyl)-3-phenylpropanoic acid (PubChem CID 16738036) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-(4-pentoxyphenyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-pentoxyphenyl)-3-phenylpropanoic acid
PubChem CID16738036
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name3-(4-pentoxyphenyl)-3-phenylpropanoic acid
SMILESCCCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C20H24O3/c1-2-3-7-14-23-18-12-10-17(11-13-18)19(15-20(21)22)16-8-5-4-6-9-16/h4-6,8-13,19H,2-3,7,14-15H2,1H3,(H,21,22)
InChIKeyCRZYIJHWMNLUAC-UHFFFAOYSA-N
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.86
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-pentoxyphenyl)-3-phenylpropanoic acid?
The IUPAC name of 3-(4-pentoxyphenyl)-3-phenylpropanoic acid (CID 16738036) is 3-(4-pentoxyphenyl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(4-pentoxyphenyl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(4-pentoxyphenyl)-3-phenylpropanoic acid is CCCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-pentoxyphenyl)-3-phenylpropanoic acid?
The InChIKey is CRZYIJHWMNLUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-2-3-7-14-23-18-12-10-17(11-13-18)19(15-20(21)22)16-8-5-4-6-9-16/h4-6,8-13,19H,2-3,7,14-15H2,1H3,(H,21,22).
What are the key properties of 3-(4-pentoxyphenyl)-3-phenylpropanoic acid?
3-(4-pentoxyphenyl)-3-phenylpropanoic acid has a molecular weight of 312.41 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentoxyphenyl)-3-phenylpropanoic acid is sourced from PubChem (CID 16738036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).