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

C23H13Cl5N2O2 — CID 124534579

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

(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 124534579) has the molecular formula C23H13Cl5N2O2 and a molecular weight of 526.63 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
• PubChem CID: 124534579
• Molecular Formula: C23H13Cl5N2O2
• Molecular Weight: 526.63 g/mol
• Exact Mass: 523.94
• IUPAC Name: (Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
• SMILES: N#C/C(=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H13Cl5N2O2/c24-16-6-4-13(5-7-16)12-32-22-18(26)9-14(10-19(22)27)8-15(11-29)23(31)30-20-3-1-2-17(25)21(20)28/h1-10H,12H2,(H,30,31)/b15-8-
• InChIKey: SMBGGTUMDSWOAD-NVNXTCNLSA-N
• XLogP: 8.08
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	8.08
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 (Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide (CID 124534579) is (Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide is N#C/C(=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1)C(=O)Nc1cccc(Cl)c1Cl.

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

The InChIKey is SMBGGTUMDSWOAD-NVNXTCNLSA-N. The full InChI is InChI=1S/C23H13Cl5N2O2/c24-16-6-4-13(5-7-16)12-32-22-18(26)9-14(10-19(22)27)8-15(11-29)23(31)30-20-3-1-2-17(25)21(20)28/h1-10H,12H2,(H,30,31)/b15-8-.

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

(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 526.63 g/mol, XLogP of 8.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 124534579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).