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

C17H16FNO3 — CID 2290472

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H16FNO3/c1-21-16-8-3-12(11-17(16)22-2)15(20)9-10-19-14-6-4-13(18)5-7-14/h3-11,19H,1-2H3/b10-9+
InChIKeyIKDIYEYPJDUUCL-MDZDMXLPSA-N
MW301.32 g/mol
LogP3.65
Rot. Bonds6

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

(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one (PubChem CID 2290472) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
PubChem CID2290472
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H16FNO3/c1-21-16-8-3-12(11-17(16)22-2)15(20)9-10-19-14-6-4-13(18)5-7-14/h3-11,19H,1-2H3/b10-9+
InChIKeyIKDIYEYPJDUUCL-MDZDMXLPSA-N
XLogP3.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.65
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

(E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 882690
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
CID 51045845
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide
CID 51045846
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
N-[4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 19580690
(E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one
CID 46858650
1-(4-fluorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 171157335
ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2287929
3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 988320
dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 51045820

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one (CID 2290472) is (E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one is COc1ccc(C(=O)/C=C/Nc2ccc(F)cc2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one?
The InChIKey is IKDIYEYPJDUUCL-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-21-16-8-3-12(11-17(16)22-2)15(20)9-10-19-14-6-4-13(18)5-7-14/h3-11,19H,1-2H3/b10-9+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one has a molecular weight of 301.32 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one is sourced from PubChem (CID 2290472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).