(E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide

C20H20ClFN2O4 — CID 24657758

IUPAC(E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(F)c(NC(C)=O)c2)cc(Cl)c1OC
InChIInChI=1S/C20H20ClFN2O4/c1-4-28-18-10-13(9-15(21)20(18)27-3)5-8-19(26)24-14-6-7-16(22)17(11-14)23-12(2)25/h5-11H,4H2,1-3H3,(H,23,25)(H,24,26)/b8-5+
InChIKeyACVYXMXFVITGNS-VMPITWQZSA-N
MW406.84 g/mol
LogP4.50
Rot. Bonds7

About (E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide

(E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide (PubChem CID 24657758) has the molecular formula C20H20ClFN2O4 and a molecular weight of 406.84 g/mol. Its IUPAC name is (E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
PubChem CID24657758
Molecular FormulaC20H20ClFN2O4
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name(E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(F)c(NC(C)=O)c2)cc(Cl)c1OC
InChIInChI=1S/C20H20ClFN2O4/c1-4-28-18-10-13(9-15(21)20(18)27-3)5-8-19(26)24-14-6-7-16(22)17(11-14)23-12(2)25/h5-11H,4H2,1-3H3,(H,23,25)(H,24,26)/b8-5+
InChIKeyACVYXMXFVITGNS-VMPITWQZSA-N
XLogP4.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 54.50
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-acetamidophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 26103186
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 9165711
methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 8764916
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341499
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783176
(E)-N-(5-acetamido-2-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 39976511
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 26690510
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 9260464
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 8714301
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26880303
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
CID 9097467

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide (CID 24657758) is (E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2ccc(F)c(NC(C)=O)c2)cc(Cl)c1OC.
What is the InChIKey of (E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide?
The InChIKey is ACVYXMXFVITGNS-VMPITWQZSA-N. The full InChI is InChI=1S/C20H20ClFN2O4/c1-4-28-18-10-13(9-15(21)20(18)27-3)5-8-19(26)24-14-6-7-16(22)17(11-14)23-12(2)25/h5-11H,4H2,1-3H3,(H,23,25)(H,24,26)/b8-5+.
What are the key properties of (E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide?
(E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide has a molecular weight of 406.84 g/mol, XLogP of 4.50, 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-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 24657758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).