1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C18H18O4 — CID 20980889

IUPAC1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC(C)c2ccccc2)ccc1O
InChIInChI=1S/C18H18O4/c1-13(15-6-4-3-5-7-15)22-18(20)11-9-14-8-10-16(19)17(12-14)21-2/h3-13,19H,1-2H3
InChIKeyBPTFVWMUEOUQDB-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.72
Rot. Bonds5

About 1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 20980889) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID20980889
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC(C)c2ccccc2)ccc1O
InChIInChI=1S/C18H18O4/c1-13(15-6-4-3-5-7-15)22-18(20)11-9-14-8-10-16(19)17(12-14)21-2/h3-13,19H,1-2H3
InChIKeyBPTFVWMUEOUQDB-UHFFFAOYSA-N
XLogP3.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663438
[(1S)-1-(4-fluorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7765911
1-phenylpropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420091
[(1S)-1-(2-chlorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663582
2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
CID 46202731
[(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757565
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9418321
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2342829
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 16527122
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2346573
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6242494

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of 1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 20980889) is 1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC(C)c2ccccc2)ccc1O.
What is the InChIKey of 1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is BPTFVWMUEOUQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-13(15-6-4-3-5-7-15)22-18(20)11-9-14-8-10-16(19)17(12-14)21-2/h3-13,19H,1-2H3.
What are the key properties of 1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 20980889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).