N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide

C26H26ClNO5 — CID 3610452

About N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide

N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 3610452) has the molecular formula C26H26ClNO5 and a molecular weight of 467.95 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 3610452
• Molecular Formula: C26H26ClNO5
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.15
• IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
• SMILES: COc1cc(NC(=O)C=Cc2ccc(OCc3ccccc3C)c(OC)c2)c(OC)cc1Cl
• InChI: InChI=1S/C26H26ClNO5/c1-17-7-5-6-8-19(17)16-33-22-11-9-18(13-25(22)32-4)10-12-26(29)28-21-15-23(30-2)20(27)14-24(21)31-3/h5-15H,16H2,1-4H3,(H,28,29)
• InChIKey: ANCVBRGXOMNMJV-UHFFFAOYSA-N
• XLogP: 5.91
• 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	467.95
LogP ≤ 5	5.91
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 N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 3610452) is N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is COc1cc(NC(=O)C=Cc2ccc(OCc3ccccc3C)c(OC)c2)c(OC)cc1Cl.

What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

The InChIKey is ANCVBRGXOMNMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO5/c1-17-7-5-6-8-19(17)16-33-22-11-9-18(13-25(22)32-4)10-12-26(29)28-21-15-23(30-2)20(27)14-24(21)31-3/h5-15H,16H2,1-4H3,(H,28,29).

What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 467.95 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 3610452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).