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

C24H19ClN2O3 — CID 4197205

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

3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 4197205) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 4197205
• Molecular Formula: C24H19ClN2O3
• Molecular Weight: 418.88 g/mol
• Exact Mass: 418.11
• IUPAC Name: 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)C(C#N)=Cc2ccc(OCc3ccccc3Cl)cc2)cc1
• InChI: InChI=1S/C24H19ClN2O3/c1-29-21-12-8-20(9-13-21)27-24(28)19(15-26)14-17-6-10-22(11-7-17)30-16-18-4-2-3-5-23(18)25/h2-14H,16H2,1H3,(H,27,28)
• InChIKey: WOSHPJQPZTVYQY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.88
LogP ≤ 5	5.47
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 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 4197205) is 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)C(C#N)=Cc2ccc(OCc3ccccc3Cl)cc2)cc1.

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

The InChIKey is WOSHPJQPZTVYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-29-21-12-8-20(9-13-21)27-24(28)19(15-26)14-17-6-10-22(11-7-17)30-16-18-4-2-3-5-23(18)25/h2-14H,16H2,1H3,(H,27,28).

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

3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 418.88 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4197205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).