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

C17H16FNO3 — CID 882690

IUPAC(E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H16FNO3/c1-21-16-8-7-14(11-17(16)22-2)19-10-9-15(20)12-3-5-13(18)6-4-12/h3-11,19H,1-2H3/b10-9+
InChIKeyLXIGBPSFPJHWSX-MDZDMXLPSA-N
MW301.32 g/mol
LogP3.65
Rot. Bonds6

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

(E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 882690) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID882690
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name(E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H16FNO3/c1-21-16-8-7-14(11-17(16)22-2)19-10-9-15(20)12-3-5-13(18)6-4-12/h3-11,19H,1-2H3/b10-9+
InChIKeyLXIGBPSFPJHWSX-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)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
(E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one
CID 46858650
(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
CID 51045845
N-[4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 19580690
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
1-(4-fluorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 171157335
(E)-N-[3-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 126519478
3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 3931527
ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2287929
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one (CID 882690) is (E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one is COc1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is LXIGBPSFPJHWSX-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-21-16-8-7-14(11-17(16)22-2)19-10-9-15(20)12-3-5-13(18)6-4-12/h3-11,19H,1-2H3/b10-9+.
What are the key properties of (E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)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)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 882690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).