(E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

C18H18O3 — CID 5346315

IUPAC(E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C18H18O3/c1-13-4-6-14(7-5-13)17(19)11-9-15-8-10-16(20-2)12-18(15)21-3/h4-12H,1-3H3/b11-9+
InChIKeyYRNWOYJYVPHYFY-PKNBQFBNSA-N
MW282.34 g/mol
LogP3.91
Rot. Bonds5

About (E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 5346315) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID5346315
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C18H18O3/c1-13-4-6-14(7-5-13)17(19)11-9-15-8-10-16(20-2)12-18(15)21-3/h4-12H,1-3H3/b11-9+
InChIKeyYRNWOYJYVPHYFY-PKNBQFBNSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one (CID 5346315) is (E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is YRNWOYJYVPHYFY-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H18O3/c1-13-4-6-14(7-5-13)17(19)11-9-15-8-10-16(20-2)12-18(15)21-3/h4-12H,1-3H3/b11-9+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 282.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5346315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).