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

C19H11Cl3N2O2 — CID 126055928

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

(E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide (PubChem CID 126055928) has the molecular formula C19H11Cl3N2O2 and a molecular weight of 405.67 g/mol. Its IUPAC name is (E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
• PubChem CID: 126055928
• Molecular Formula: C19H11Cl3N2O2
• Molecular Weight: 405.67 g/mol
• Exact Mass: 403.99
• IUPAC Name: (E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
• SMILES: C#CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C19H11Cl3N2O2/c1-2-6-26-18-12(8-15(21)10-17(18)22)7-13(11-23)19(25)24-16-5-3-4-14(20)9-16/h1,3-5,7-10H,6H2,(H,24,25)/b13-7+
• InChIKey: XHVBYWAXEQJTLX-NTUHNPAUSA-N
• XLogP: 5.20
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide (CID 126055928) is (E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-(3-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)Nc1cccc(Cl)c1.

What is the InChIKey of (E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide?

The InChIKey is XHVBYWAXEQJTLX-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H11Cl3N2O2/c1-2-6-26-18-12(8-15(21)10-17(18)22)7-13(11-23)19(25)24-16-5-3-4-14(20)9-16/h1,3-5,7-10H,6H2,(H,24,25)/b13-7+.

What are the key properties of (E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide?

(E)-N-(3-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-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126055928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).