(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide

C19H13Cl2F3N2O3 — CID 86877769

IUPAC(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C19H13Cl2F3N2O3/c1-28-17-7-11(2-5-16(17)29-10-19(22,23)24)6-12(9-25)18(27)26-15-4-3-13(20)8-14(15)21/h2-8H,10H2,1H3,(H,26,27)/b12-6-
InChIKeyLAPGUSXCLZOJEX-SDQBBNPISA-N
MW445.22 g/mol
LogP5.49
Rot. Bonds6

About (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide

(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide (PubChem CID 86877769) has the molecular formula C19H13Cl2F3N2O3 and a molecular weight of 445.22 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
PubChem CID86877769
Molecular FormulaC19H13Cl2F3N2O3
Molecular Weight445.22 g/mol
Exact Mass444.03
IUPAC Name(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C19H13Cl2F3N2O3/c1-28-17-7-11(2-5-16(17)29-10-19(22,23)24)6-12(9-25)18(27)26-15-4-3-13(20)8-14(15)21/h2-8H,10H2,1H3,(H,26,27)/b12-6-
InChIKeyLAPGUSXCLZOJEX-SDQBBNPISA-N
XLogP5.49
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.22
LogP ≤ 55.49
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'}

Analyze (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide with MolForge

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Related Compounds

methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 4000062
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide
CID 21229895
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 3881090
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172881
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 2208598
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 6197243
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
(E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129786
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333975
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 8001928

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide (CID 86877769) is (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(F)(F)F.
What is the InChIKey of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The InChIKey is LAPGUSXCLZOJEX-SDQBBNPISA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O3/c1-28-17-7-11(2-5-16(17)29-10-19(22,23)24)6-12(9-25)18(27)26-15-4-3-13(20)8-14(15)21/h2-8H,10H2,1H3,(H,26,27)/b12-6-.
What are the key properties of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide has a molecular weight of 445.22 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 86877769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).