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

C17H13ClF3NO3 — CID 9192215

IUPAC(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(F)c(Cl)c2)c1OC(F)F
InChIInChI=1S/C17H13ClF3NO3/c1-24-14-4-2-3-10(16(14)25-17(20)21)5-8-15(23)22-11-6-7-13(19)12(18)9-11/h2-9,17H,1H3,(H,22,23)/b8-5+
InChIKeyNHWHYNUZEVIZLI-VMPITWQZSA-N
MW371.74 g/mol
LogP4.74
Rot. Bonds6

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

(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 9192215) has the molecular formula C17H13ClF3NO3 and a molecular weight of 371.74 g/mol. Its IUPAC name is (E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID9192215
Molecular FormulaC17H13ClF3NO3
Molecular Weight371.74 g/mol
Exact Mass371.05
IUPAC Name(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(F)c(Cl)c2)c1OC(F)F
InChIInChI=1S/C17H13ClF3NO3/c1-24-14-4-2-3-10(16(14)25-17(20)21)5-8-15(23)22-11-6-7-13(19)12(18)9-11/h2-9,17H,1H3,(H,22,23)/b8-5+
InChIKeyNHWHYNUZEVIZLI-VMPITWQZSA-N
XLogP4.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 54.74
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)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46534566
(E)-N-(3-acetamido-4-methoxyphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 35347755
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2590853
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 97429008
(E)-N-(2-chloro-4-methylphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7668459
(E)-N-(4-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26701108
(E)-N-(3-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2665177
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 26701117
4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 60532282
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9211014
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326292

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 9192215) is (E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cccc(/C=C/C(=O)Nc2ccc(F)c(Cl)c2)c1OC(F)F.
What is the InChIKey of (E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is NHWHYNUZEVIZLI-VMPITWQZSA-N. The full InChI is InChI=1S/C17H13ClF3NO3/c1-24-14-4-2-3-10(16(14)25-17(20)21)5-8-15(23)22-11-6-7-13(19)12(18)9-11/h2-9,17H,1H3,(H,22,23)/b8-5+.
What are the key properties of (E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 371.74 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 9192215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).