3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C18H18O3 — CID 57328733

IUPAC3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCCCc1ccccc1
InChIInChI=1S/C18H18O3/c19-17-11-8-16(9-12-17)10-13-18(20)21-14-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-13,19H,4,7,14H2/b13-10+
InChIKeyYVVVTRDGXJXGRG-JLHYYAGUSA-N
MW282.34 g/mol
LogP3.58
Rot. Bonds6

About 3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 57328733) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID57328733
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCCCc1ccccc1
InChIInChI=1S/C18H18O3/c19-17-11-8-16(9-12-17)10-13-18(20)21-14-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-13,19H,4,7,14H2/b13-10+
InChIKeyYVVVTRDGXJXGRG-JLHYYAGUSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of 3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 57328733) is 3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for 3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is YVVVTRDGXJXGRG-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H18O3/c19-17-11-8-16(9-12-17)10-13-18(20)21-14-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-13,19H,4,7,14H2/b13-10+.
What are the key properties of 3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 282.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 57328733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).