(E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide

C24H17Cl3N2O2 — CID 126056257

About (E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide

(E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide (PubChem CID 126056257) has the molecular formula C24H17Cl3N2O2 and a molecular weight of 471.77 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
• PubChem CID: 126056257
• Molecular Formula: C24H17Cl3N2O2
• Molecular Weight: 471.77 g/mol
• Exact Mass: 470.04
• IUPAC Name: (E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
• SMILES: Cc1cccc(NC(=O)/C(C#N)=C/c2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C24H17Cl3N2O2/c1-15-3-2-4-21(9-15)29-24(30)18(13-28)10-17-11-20(26)12-22(27)23(17)31-14-16-5-7-19(25)8-6-16/h2-12H,14H2,1H3,(H,29,30)/b18-10+
• InChIKey: YACNGMCCLZFTCH-VCHYOVAHSA-N
• XLogP: 7.08
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.77
LogP ≤ 5	7.08
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'}

Frequently Asked Questions

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

The IUPAC name of (E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide (CID 126056257) is (E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2)c1.

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

The InChIKey is YACNGMCCLZFTCH-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H17Cl3N2O2/c1-15-3-2-4-21(9-15)29-24(30)18(13-28)10-17-11-20(26)12-22(27)23(17)31-14-16-5-7-19(25)8-6-16/h2-12H,14H2,1H3,(H,29,30)/b18-10+.

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

(E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 471.77 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126056257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).