(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide

C20H17ClF2N2O3 — CID 56537280

IUPAC(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NC(C#N)c2ccc(F)cc2F)cc(Cl)c1OC
InChIInChI=1S/C20H17ClF2N2O3/c1-3-28-18-9-12(8-15(21)20(18)27-2)4-7-19(26)25-17(11-24)14-6-5-13(22)10-16(14)23/h4-10,17H,3H2,1-2H3,(H,25,26)/b7-4+
InChIKeyNBCFOUFDIVGWTO-QPJJXVBHSA-N
MW406.82 g/mol
LogP4.42
Rot. Bonds7

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide (PubChem CID 56537280) has the molecular formula C20H17ClF2N2O3 and a molecular weight of 406.82 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
PubChem CID56537280
Molecular FormulaC20H17ClF2N2O3
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NC(C#N)c2ccc(F)cc2F)cc(Cl)c1OC
InChIInChI=1S/C20H17ClF2N2O3/c1-3-28-18-9-12(8-15(21)20(18)27-2)4-7-19(26)25-17(11-24)14-6-5-13(22)10-16(14)23/h4-10,17H,3H2,1-2H3,(H,25,26)/b7-4+
InChIKeyNBCFOUFDIVGWTO-QPJJXVBHSA-N
XLogP4.42
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56536847
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9391700
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42979719
(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 56536824
(2S)-2-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733858
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 9260464
(E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 24657758
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 16548079
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 46647636
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26880303
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224667

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide (CID 56537280) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NC(C#N)c2ccc(F)cc2F)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide?
The InChIKey is NBCFOUFDIVGWTO-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H17ClF2N2O3/c1-3-28-18-9-12(8-15(21)20(18)27-2)4-7-19(26)25-17(11-24)14-6-5-13(22)10-16(14)23/h4-10,17H,3H2,1-2H3,(H,25,26)/b7-4+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide?
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide has a molecular weight of 406.82 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 56537280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).