(E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

C17H16O3 — CID 44791583

IUPAC(E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(C)cc2)c1O
InChIInChI=1S/C17H16O3/c1-12-6-8-13(9-7-12)15(18)11-10-14-4-3-5-16(20-2)17(14)19/h3-11,19H,1-2H3/b11-10+
InChIKeyICYPPHRCXHLLSG-ZHACJKMWSA-N
MW268.31 g/mol
LogP3.61
Rot. Bonds4

About (E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 44791583) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID44791583
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(C)cc2)c1O
InChIInChI=1S/C17H16O3/c1-12-6-8-13(9-7-12)15(18)11-10-14-4-3-5-16(20-2)17(14)19/h3-11,19H,1-2H3/b11-10+
InChIKeyICYPPHRCXHLLSG-ZHACJKMWSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-1-(2-aminophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 51058949
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
3-(2-hydroxy-3-methoxyphenyl)-N-[2-(4-methylphenyl)ethyl]prop-2-enamide
CID 173355600
1-(3,4-dimethylphenyl)-3-(3-ethoxy-2-hydroxyphenyl)prop-2-en-1-one
CID 71821354
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
(E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 46859145
4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135400437
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3498257
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 70557139

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (CID 44791583) is (E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2ccc(C)cc2)c1O.
What is the InChIKey of (E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is ICYPPHRCXHLLSG-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H16O3/c1-12-6-8-13(9-7-12)15(18)11-10-14-4-3-5-16(20-2)17(14)19/h3-11,19H,1-2H3/b11-10+.
What are the key properties of (E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 268.31 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 44791583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).