(E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide

C17H11F4NO3 — CID 9046548

IUPAC(E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
SMILESO=C(/C=C/C(=O)c1ccc(F)c(F)c1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H11F4NO3/c18-13-6-1-10(9-14(13)19)15(23)7-8-16(24)22-11-2-4-12(5-3-11)25-17(20)21/h1-9,17H,(H,22,24)/b8-7+
InChIKeyLQNSBHMOUSDYSK-BQYQJAHWSA-N
MW353.27 g/mol
LogP3.94
Rot. Bonds6

About (E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide

(E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide (PubChem CID 9046548) has the molecular formula C17H11F4NO3 and a molecular weight of 353.27 g/mol. Its IUPAC name is (E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
PubChem CID9046548
Molecular FormulaC17H11F4NO3
Molecular Weight353.27 g/mol
Exact Mass353.07
IUPAC Name(E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
SMILESO=C(/C=C/C(=O)c1ccc(F)c(F)c1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H11F4NO3/c18-13-6-1-10(9-14(13)19)15(23)7-8-16(24)22-11-2-4-12(5-3-11)25-17(20)21/h1-9,17H,(H,22,24)/b8-7+
InChIKeyLQNSBHMOUSDYSK-BQYQJAHWSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 53.94
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

(E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide
CID 9044559
(E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide
CID 9044800
(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 702461
4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8571908
(E)-3-(3-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7941296
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
(E)-N-(5-chloro-2-fluorophenyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 8759050
(E)-3-(3-amino-4-fluorophenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 39456290
N-(4-acetamidophenyl)-4-(difluoromethoxy)benzamide
CID 2168312
4-[[4-(difluoromethoxy)benzoyl]amino]benzamide
CID 842852
4-(carbamoylamino)-N-[4-(difluoromethoxy)phenyl]benzamide
CID 26027108
(E)-N-[4-(difluoromethoxy)phenyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9192668

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide?
The IUPAC name of (E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide (CID 9046548) is (E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide is O=C(/C=C/C(=O)c1ccc(F)c(F)c1)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide?
The InChIKey is LQNSBHMOUSDYSK-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H11F4NO3/c18-13-6-1-10(9-14(13)19)15(23)7-8-16(24)22-11-2-4-12(5-3-11)25-17(20)21/h1-9,17H,(H,22,24)/b8-7+.
What are the key properties of (E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide?
(E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide has a molecular weight of 353.27 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide is sourced from PubChem (CID 9046548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).