phenyl 3-phenylpropanoate

C15H14O2 — CID 530835

IUPACphenyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C15H14O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyVIGODTIMSIHKSD-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.22
Rot. Bonds4

About phenyl 3-phenylpropanoate

phenyl 3-phenylpropanoate (PubChem CID 530835) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is phenyl 3-phenylpropanoate.

Molecular Properties

Compound Namephenyl 3-phenylpropanoate
PubChem CID530835
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Namephenyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C15H14O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyVIGODTIMSIHKSD-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-phenylpropanoate?
The IUPAC name of phenyl 3-phenylpropanoate (CID 530835) is phenyl 3-phenylpropanoate.
What is the SMILES notation for phenyl 3-phenylpropanoate?
The canonical SMILES for phenyl 3-phenylpropanoate is O=C(CCc1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl 3-phenylpropanoate?
The InChIKey is VIGODTIMSIHKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of phenyl 3-phenylpropanoate?
phenyl 3-phenylpropanoate has a molecular weight of 226.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-phenylpropanoate is sourced from PubChem (CID 530835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).