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

C17H15F2NO3 — CID 51045827

IUPAC(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C17H15F2NO3/c1-22-16-6-3-11(9-17(16)23-2)15(21)7-8-20-12-4-5-13(18)14(19)10-12/h3-10,20H,1-2H3/b8-7+
InChIKeyDNWXPGOOPJMHAN-BQYQJAHWSA-N
MW319.31 g/mol
LogP3.79
Rot. Bonds6

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

(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 51045827) has the molecular formula C17H15F2NO3 and a molecular weight of 319.31 g/mol. Its IUPAC name is (E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID51045827
Molecular FormulaC17H15F2NO3
Molecular Weight319.31 g/mol
Exact Mass319.10
IUPAC Name(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C17H15F2NO3/c1-22-16-6-3-11(9-17(16)23-2)15(21)7-8-20-12-4-5-13(18)14(19)10-12/h3-10,20H,1-2H3/b8-7+
InChIKeyDNWXPGOOPJMHAN-BQYQJAHWSA-N
XLogP3.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.79
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-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 882690
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
(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
(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858600
1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
CID 887227
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2287929
4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide
CID 51045846
1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
CID 74662132

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 51045827) is (E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/Nc2ccc(F)c(F)c2)cc1OC.
What is the InChIKey of (E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is DNWXPGOOPJMHAN-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15F2NO3/c1-22-16-6-3-11(9-17(16)23-2)15(21)7-8-20-12-4-5-13(18)14(19)10-12/h3-10,20H,1-2H3/b8-7+.
What are the key properties of (E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 319.31 g/mol, XLogP of 3.79, 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-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 51045827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).