(E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide

C20H17Cl2N3O4 — CID 126048352

About (E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide

(E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126048352) has the molecular formula C20H17Cl2N3O4 and a molecular weight of 434.28 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 126048352
• Molecular Formula: C20H17Cl2N3O4
• Molecular Weight: 434.28 g/mol
• Exact Mass: 433.06
• IUPAC Name: (E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide
• SMILES: CC(C)COc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl
• InChI: InChI=1S/C20H17Cl2N3O4/c1-12(2)11-29-19-17(21)7-13(8-18(19)22)6-14(10-23)20(26)24-15-4-3-5-16(9-15)25(27)28/h3-9,12H,11H2,1-2H3,(H,24,26)/b14-6+
• InChIKey: LATSRYHITFBCJP-MKMNVTDBSA-N
• XLogP: 5.48
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.28
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide (CID 126048352) is (E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide is CC(C)COc1c(Cl)cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl.

What is the InChIKey of (E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide?

The InChIKey is LATSRYHITFBCJP-MKMNVTDBSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4/c1-12(2)11-29-19-17(21)7-13(8-18(19)22)6-14(10-23)20(26)24-15-4-3-5-16(9-15)25(27)28/h3-9,12H,11H2,1-2H3,(H,24,26)/b14-6+.

What are the key properties of (E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide?

(E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 434.28 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126048352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).