(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C24H18Cl2N2O3 — CID 2360168

About (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 2360168) has the molecular formula C24H18Cl2N2O3 and a molecular weight of 453.33 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 2360168
• Molecular Formula: C24H18Cl2N2O3
• Molecular Weight: 453.33 g/mol
• Exact Mass: 452.07
• IUPAC Name: (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)cc1
• InChI: InChI=1S/C24H18Cl2N2O3/c1-30-21-9-7-20(8-10-21)28-24(29)18(14-27)12-17-4-11-23(22(26)13-17)31-15-16-2-5-19(25)6-3-16/h2-13H,15H2,1H3,(H,28,29)/b18-12+
• InChIKey: BYHNELZDRQSMMJ-LDADJPATSA-N
• XLogP: 6.13
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.33
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 2360168) is (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)cc1.

What is the InChIKey of (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is BYHNELZDRQSMMJ-LDADJPATSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3/c1-30-21-9-7-20(8-10-21)28-24(29)18(14-27)12-17-4-11-23(22(26)13-17)31-15-16-2-5-19(25)6-3-16/h2-13H,15H2,1H3,(H,28,29)/b18-12+.

What are the key properties of (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 453.33 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2360168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).