1-phenylethyl (E)-3-phenylprop-2-enoate

C17H16O2 — CID 5357154

IUPAC1-phenylethyl (E)-3-phenylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2/c1-14(16-10-6-3-7-11-16)19-17(18)13-12-15-8-4-2-5-9-15/h2-14H,1H3/b13-12+
InChIKeyCVEWELHXJQWZIR-OUKQBFOZSA-N
MW252.31 g/mol
LogP4.00
Rot. Bonds4

About 1-phenylethyl (E)-3-phenylprop-2-enoate

1-phenylethyl (E)-3-phenylprop-2-enoate (PubChem CID 5357154) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-phenylethyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name1-phenylethyl (E)-3-phenylprop-2-enoate
PubChem CID5357154
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name1-phenylethyl (E)-3-phenylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2/c1-14(16-10-6-3-7-11-16)19-17(18)13-12-15-8-4-2-5-9-15/h2-14H,1H3/b13-12+
InChIKeyCVEWELHXJQWZIR-OUKQBFOZSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 2345
CID 2345
CID 8785
CID 8785
CID 5273469
CID 5273469
CID 5371578
CID 5371578
CID 7194
CID 7194
CID 5320530
CID 5320530
CID 60999
CID 60999
CID 7650
CID 7650
CID 250096
CID 250096
CID 5369459
CID 5369459
CID 10220256
CID 10220256
CID 8437
CID 8437

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 1-phenylethyl (E)-3-phenylprop-2-enoate (CID 5357154) is 1-phenylethyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 1-phenylethyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 1-phenylethyl (E)-3-phenylprop-2-enoate is CC(OC(=O)/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenylethyl (E)-3-phenylprop-2-enoate?
The InChIKey is CVEWELHXJQWZIR-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H16O2/c1-14(16-10-6-3-7-11-16)19-17(18)13-12-15-8-4-2-5-9-15/h2-14H,1H3/b13-12+.
What are the key properties of 1-phenylethyl (E)-3-phenylprop-2-enoate?
1-phenylethyl (E)-3-phenylprop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 5357154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).