(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide

C19H15Cl3N2O3 — CID 2713841

IUPAC(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2c(Cl)cccc2Cl)cc(Cl)c1OC
InChIInChI=1S/C19H15Cl3N2O3/c1-3-27-16-9-11(8-15(22)18(16)26-2)7-12(10-23)19(25)24-17-13(20)5-4-6-14(17)21/h4-9H,3H2,1-2H3,(H,24,25)/b12-7+
InChIKeyRSXUZNGMXFLLOQ-KPKJPENVSA-N
MW425.70 g/mol
LogP5.60
Rot. Bonds6

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide (PubChem CID 2713841) has the molecular formula C19H15Cl3N2O3 and a molecular weight of 425.70 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
PubChem CID2713841
Molecular FormulaC19H15Cl3N2O3
Molecular Weight425.70 g/mol
Exact Mass424.01
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2c(Cl)cccc2Cl)cc(Cl)c1OC
InChIInChI=1S/C19H15Cl3N2O3/c1-3-27-16-9-11(8-15(22)18(16)26-2)7-12(10-23)19(25)24-17-13(20)5-4-6-14(17)21/h4-9H,3H2,1-2H3,(H,24,25)/b12-7+
InChIKeyRSXUZNGMXFLLOQ-KPKJPENVSA-N
XLogP5.60
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103850
(E)-2-cyano-N-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 7481190
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 18289297
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 4542372
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126374811
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 18268649
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106815
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106814

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide (CID 2713841) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2c(Cl)cccc2Cl)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The InChIKey is RSXUZNGMXFLLOQ-KPKJPENVSA-N. The full InChI is InChI=1S/C19H15Cl3N2O3/c1-3-27-16-9-11(8-15(22)18(16)26-2)7-12(10-23)19(25)24-17-13(20)5-4-6-14(17)21/h4-9H,3H2,1-2H3,(H,24,25)/b12-7+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide has a molecular weight of 425.70 g/mol, XLogP of 5.60, 6 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)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 2713841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).