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

C20H17ClF2N2O3 — CID 56536847

IUPAC(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NC(C#N)c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C20H17ClF2N2O3/c1-3-28-20-15(21)8-12(9-18(20)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+
InChIKeyCSVIMICGQJGXAV-QPJJXVBHSA-N
MW406.82 g/mol
LogP4.42
Rot. Bonds7

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

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide (PubChem CID 56536847) has the molecular formula C20H17ClF2N2O3 and a molecular weight of 406.82 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
PubChem CID56536847
Molecular FormulaC20H17ClF2N2O3
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NC(C#N)c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C20H17ClF2N2O3/c1-3-28-20-15(21)8-12(9-18(20)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+
InChIKeyCSVIMICGQJGXAV-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-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56537280
(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 56536824
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide
CID 55595175
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 9165711
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 46534284
N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9480415
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 9220756
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2,4-difluorophenyl)prop-2-enamide
CID 26359994

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide (CID 56536847) is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide is CCOc1c(Cl)cc(/C=C/C(=O)NC(C#N)c2ccc(F)cc2F)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide?
The InChIKey is CSVIMICGQJGXAV-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H17ClF2N2O3/c1-3-28-20-15(21)8-12(9-18(20)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-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide?
(E)-3-(3-chloro-4-ethoxy-5-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-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 56536847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).