3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide

C25H23Cl2NO5 — CID 4132324

About 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide

3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 4132324) has the molecular formula C25H23Cl2NO5 and a molecular weight of 488.37 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 4132324
• Molecular Formula: C25H23Cl2NO5
• Molecular Weight: 488.37 g/mol
• Exact Mass: 487.10
• IUPAC Name: 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(OC)c(NC(=O)C=Cc2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)c1
• InChI: InChI=1S/C25H23Cl2NO5/c1-30-17-9-11-22(31-2)21(14-17)28-25(29)12-8-16-7-10-23(24(13-16)32-3)33-15-18-19(26)5-4-6-20(18)27/h4-14H,15H2,1-3H3,(H,28,29)
• InChIKey: OOHVISNLIYMHKT-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.37
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide (CID 4132324) is 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide?

The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(NC(=O)C=Cc2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)c1.

What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide?

The InChIKey is OOHVISNLIYMHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO5/c1-30-17-9-11-22(31-2)21(14-17)28-25(29)12-8-16-7-10-23(24(13-16)32-3)33-15-18-19(26)5-4-6-20(18)27/h4-14H,15H2,1-3H3,(H,28,29).

What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide?

3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 488.37 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4132324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).