(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C19H17F3N2O4 — CID 46534566

IUPAC(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(F)c(NC(C)=O)c2)c1OC(F)F
InChIInChI=1S/C19H17F3N2O4/c1-11(25)23-15-10-13(7-8-14(15)20)24-17(26)9-6-12-4-3-5-16(27-2)18(12)28-19(21)22/h3-10,19H,1-2H3,(H,23,25)(H,24,26)/b9-6+
InChIKeyQIIUFKTVAXAWSL-RMKNXTFCSA-N
MW394.35 g/mol
LogP4.05
Rot. Bonds7

About (E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 46534566) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is (E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID46534566
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(F)c(NC(C)=O)c2)c1OC(F)F
InChIInChI=1S/C19H17F3N2O4/c1-11(25)23-15-10-13(7-8-14(15)20)24-17(26)9-6-12-4-3-5-16(27-2)18(12)28-19(21)22/h3-10,19H,1-2H3,(H,23,25)(H,24,26)/b9-6+
InChIKeyQIIUFKTVAXAWSL-RMKNXTFCSA-N
XLogP4.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-acetamido-4-methoxyphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 35347755
(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9192215
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
N-(5-acetamido-2-fluorophenyl)-2-(difluoromethoxy)-3-methoxybenzamide
CID 55551005
dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 97429008
(E)-N-(3-acetamido-4-fluorophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55532975
(E)-N-(4-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26701108
(E)-N-(4-acetamidophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7945153
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 26701117
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9191666
(E)-N-(2-chloro-4-methylphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7668459
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 26243278

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 46534566) is (E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cccc(/C=C/C(=O)Nc2ccc(F)c(NC(C)=O)c2)c1OC(F)F.
What is the InChIKey of (E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is QIIUFKTVAXAWSL-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-11(25)23-15-10-13(7-8-14(15)20)24-17(26)9-6-12-4-3-5-16(27-2)18(12)28-19(21)22/h3-10,19H,1-2H3,(H,23,25)(H,24,26)/b9-6+.
What are the key properties of (E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 394.35 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 46534566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).