3-(4-heptoxyphenyl)-3-phenylpropanoic acid

C22H28O3 — CID 16737678

IUPAC3-(4-heptoxyphenyl)-3-phenylpropanoic acid
SMILESCCCCCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H28O3/c1-2-3-4-5-9-16-25-20-14-12-19(13-15-20)21(17-22(23)24)18-10-7-6-8-11-18/h6-8,10-15,21H,2-5,9,16-17H2,1H3,(H,23,24)
InChIKeyHJGOSFNHYTVNKP-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.64
Rot. Bonds11

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

3-(4-heptoxyphenyl)-3-phenylpropanoic acid (PubChem CID 16737678) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-(4-heptoxyphenyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-heptoxyphenyl)-3-phenylpropanoic acid
PubChem CID16737678
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name3-(4-heptoxyphenyl)-3-phenylpropanoic acid
SMILESCCCCCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H28O3/c1-2-3-4-5-9-16-25-20-14-12-19(13-15-20)21(17-22(23)24)18-10-7-6-8-11-18/h6-8,10-15,21H,2-5,9,16-17H2,1H3,(H,23,24)
InChIKeyHJGOSFNHYTVNKP-UHFFFAOYSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.64
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-heptoxyphenyl)-3-phenylpropanoic acid?
The IUPAC name of 3-(4-heptoxyphenyl)-3-phenylpropanoic acid (CID 16737678) is 3-(4-heptoxyphenyl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(4-heptoxyphenyl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(4-heptoxyphenyl)-3-phenylpropanoic acid is CCCCCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-heptoxyphenyl)-3-phenylpropanoic acid?
The InChIKey is HJGOSFNHYTVNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-2-3-4-5-9-16-25-20-14-12-19(13-15-20)21(17-22(23)24)18-10-7-6-8-11-18/h6-8,10-15,21H,2-5,9,16-17H2,1H3,(H,23,24).
What are the key properties of 3-(4-heptoxyphenyl)-3-phenylpropanoic acid?
3-(4-heptoxyphenyl)-3-phenylpropanoic acid has a molecular weight of 340.46 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-heptoxyphenyl)-3-phenylpropanoic acid is sourced from PubChem (CID 16737678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).