(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one

C17H15FO3 — CID 8856238

IUPAC(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C17H15FO3/c1-20-15-9-12(10-16(11-15)21-2)3-8-17(19)13-4-6-14(18)7-5-13/h3-11H,1-2H3/b8-3+
InChIKeyCTWDWWHURMVTSD-FPYGCLRLSA-N
MW286.30 g/mol
LogP3.74
Rot. Bonds5

About (E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 8856238) has the molecular formula C17H15FO3 and a molecular weight of 286.30 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID8856238
Molecular FormulaC17H15FO3
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C17H15FO3/c1-20-15-9-12(10-16(11-15)21-2)3-8-17(19)13-4-6-14(18)7-5-13/h3-11H,1-2H3/b8-3+
InChIKeyCTWDWWHURMVTSD-FPYGCLRLSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.74
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-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311921
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
CID 70291591
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
(E)-3-[4-[(Z)-[(E)-1,3-bis(4-methoxyphenyl)prop-2-enylidene]amino]oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 171343697
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
(2E,4E)-1-(4-fluorophenyl)-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dien-1-one
CID 127037961

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one (CID 8856238) is (E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is CTWDWWHURMVTSD-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H15FO3/c1-20-15-9-12(10-16(11-15)21-2)3-8-17(19)13-4-6-14(18)7-5-13/h3-11H,1-2H3/b8-3+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 286.30 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 8856238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).