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

C17H14F2O3 — CID 8826833

IUPAC(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C17H14F2O3/c1-21-16-8-4-11(9-17(16)22-2)3-7-15(20)13-6-5-12(18)10-14(13)19/h3-10H,1-2H3/b7-3+
InChIKeyYZNHUJRPDLWYAN-XVNBXDOJSA-N
MW304.29 g/mol
LogP3.88
Rot. Bonds5

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

(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 8826833) has the molecular formula C17H14F2O3 and a molecular weight of 304.29 g/mol. Its IUPAC name is (E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID8826833
Molecular FormulaC17H14F2O3
Molecular Weight304.29 g/mol
Exact Mass304.09
IUPAC Name(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C17H14F2O3/c1-21-16-8-4-11(9-17(16)22-2)3-7-15(20)13-6-5-12(18)10-14(13)19/h3-10H,1-2H3/b7-3+
InChIKeyYZNHUJRPDLWYAN-XVNBXDOJSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.88
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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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 75849640
2-[4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 8826938
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 7945623
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 75849637
(E)-1-(2,4-difluorophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 8826849
methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 17391085
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
CID 5108538
(E)-1-(2,5-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832369
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 25486909
(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 78787194
(E)-1-(2,4-dimethoxy-5-methylsulfanylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 66871728

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 8826833) is (E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1OC.
What is the InChIKey of (E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is YZNHUJRPDLWYAN-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H14F2O3/c1-21-16-8-4-11(9-17(16)22-2)3-7-15(20)13-6-5-12(18)10-14(13)19/h3-10H,1-2H3/b7-3+.
What are the key properties of (E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 304.29 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8826833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).