(E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide

C19H17F2NO2 — CID 9044559

IUPAC(E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide
SMILESCC(C)c1ccc(NC(=O)/C=C/C(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H17F2NO2/c1-12(2)13-3-6-15(7-4-13)22-19(24)10-9-18(23)14-5-8-16(20)17(21)11-14/h3-12H,1-2H3,(H,22,24)/b10-9+
InChIKeyTZBGIEVXRJFCHH-MDZDMXLPSA-N
MW329.35 g/mol
LogP4.47
Rot. Bonds5

About (E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide

(E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide (PubChem CID 9044559) has the molecular formula C19H17F2NO2 and a molecular weight of 329.35 g/mol. Its IUPAC name is (E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide
PubChem CID9044559
Molecular FormulaC19H17F2NO2
Molecular Weight329.35 g/mol
Exact Mass329.12
IUPAC Name(E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide
SMILESCC(C)c1ccc(NC(=O)/C=C/C(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H17F2NO2/c1-12(2)13-3-6-15(7-4-13)22-19(24)10-9-18(23)14-5-8-16(20)17(21)11-14/h3-12H,1-2H3,(H,22,24)/b10-9+
InChIKeyTZBGIEVXRJFCHH-MDZDMXLPSA-N
XLogP4.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
CID 9046548
(E)-4-oxo-N-phenyl-4-(4-propan-2-ylphenyl)but-2-enamide
CID 71654019
(E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide
CID 9044800
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858517
3-chloro-4-fluoro-N-(4-propan-2-ylphenyl)benzamide
CID 121261386
6-N-(3,4-difluorophenyl)-2-N-(4-propan-2-ylphenyl)pyridine-2,6-dicarboxamide
CID 109100678
3-(3,4-difluoroanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 109036899
N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]acetamide
CID 91823894
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
CID 9046368
3,4-difluoro-N-[6-(4-propan-2-ylanilino)-3-pyridinyl]benzamide
CID 113017842
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide?
The IUPAC name of (E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide (CID 9044559) is (E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide.
What is the SMILES notation for (E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide?
The canonical SMILES for (E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide is CC(C)c1ccc(NC(=O)/C=C/C(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide?
The InChIKey is TZBGIEVXRJFCHH-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H17F2NO2/c1-12(2)13-3-6-15(7-4-13)22-19(24)10-9-18(23)14-5-8-16(20)17(21)11-14/h3-12H,1-2H3,(H,22,24)/b10-9+.
What are the key properties of (E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide?
(E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide has a molecular weight of 329.35 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide is sourced from PubChem (CID 9044559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).