(E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one

C17H15F2NO2 — CID 5428617

IUPAC(E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C(\C)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H15F2NO2/c1-11(20-13-6-7-15(18)16(19)10-13)8-17(21)12-4-3-5-14(9-12)22-2/h3-10,20H,1-2H3/b11-8+
InChIKeyGVRIFUNZEILSHS-DHZHZOJOSA-N
MW303.31 g/mol
LogP4.17
Rot. Bonds5

About (E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one

(E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one (PubChem CID 5428617) has the molecular formula C17H15F2NO2 and a molecular weight of 303.31 g/mol. Its IUPAC name is (E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one
PubChem CID5428617
Molecular FormulaC17H15F2NO2
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C(\C)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H15F2NO2/c1-11(20-13-6-7-15(18)16(19)10-13)8-17(21)12-4-3-5-14(9-12)22-2/h3-10,20H,1-2H3/b11-8+
InChIKeyGVRIFUNZEILSHS-DHZHZOJOSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 977756
(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one
CID 126104122
6-N-(3,4-difluorophenyl)-2-N-(3-methoxyphenyl)pyridine-2,6-dicarboxamide
CID 109100953
2-fluoro-4-[(3-methoxybenzoyl)amino]benzoic acid
CID 103791449
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
2-fluoro-5-[(3-methoxybenzoyl)amino]benzamide
CID 39215128
1-(3-methoxyphenyl)-3-pyridin-4-ylbut-2-en-1-one
CID 86237720
2-hydroxy-N'-[(E)-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]benzohydrazide
CID 51056581
4-N-(3,4-difluorophenyl)-2-N-(3-methoxyphenyl)pyridine-2,4-dicarboxamide
CID 109093066
(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 52643172

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one?
The IUPAC name of (E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one (CID 5428617) is (E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one is COc1cccc(C(=O)/C=C(\C)Nc2ccc(F)c(F)c2)c1.
What is the InChIKey of (E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one?
The InChIKey is GVRIFUNZEILSHS-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H15F2NO2/c1-11(20-13-6-7-15(18)16(19)10-13)8-17(21)12-4-3-5-14(9-12)22-2/h3-10,20H,1-2H3/b11-8+.
What are the key properties of (E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one?
(E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one has a molecular weight of 303.31 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 5428617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).