(E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide

C19H11Cl3N2O2 — CID 126052031

IUPAC(E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H11Cl3N2O2/c1-2-7-26-18-12(9-14(20)10-16(18)22)8-13(11-23)19(25)24-17-6-4-3-5-15(17)21/h1,3-6,8-10H,7H2,(H,24,25)/b13-8+
InChIKeyZUZXPJXODRDETQ-MDWZMJQESA-N
MW405.67 g/mol
LogP5.20
Rot. Bonds5

About (E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide

(E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide (PubChem CID 126052031) has the molecular formula C19H11Cl3N2O2 and a molecular weight of 405.67 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
PubChem CID126052031
Molecular FormulaC19H11Cl3N2O2
Molecular Weight405.67 g/mol
Exact Mass403.99
IUPAC Name(E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H11Cl3N2O2/c1-2-7-26-18-12(9-14(20)10-16(18)22)8-13(11-23)19(25)24-17-6-4-3-5-15(17)21/h1,3-6,8-10H,7H2,(H,24,25)/b13-8+
InChIKeyZUZXPJXODRDETQ-MDWZMJQESA-N
XLogP5.20
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
CID 126055928
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 126050890
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 126051792
[2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126074372
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide
CID 126088756
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 7967212
(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126049105
(E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)prop-2-enamide
CID 126056733
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126049780
2-cyano-3-[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide
CID 5126412
[4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126069786

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide (CID 126052031) is (E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide is C#CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)C(=O)Nc1ccccc1Cl.
What is the InChIKey of (E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide?
The InChIKey is ZUZXPJXODRDETQ-MDWZMJQESA-N. The full InChI is InChI=1S/C19H11Cl3N2O2/c1-2-7-26-18-12(9-14(20)10-16(18)22)8-13(11-23)19(25)24-17-6-4-3-5-15(17)21/h1,3-6,8-10H,7H2,(H,24,25)/b13-8+.
What are the key properties of (E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide?
(E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide has a molecular weight of 405.67 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126052031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).