(4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide

C26H26Cl2N2O4 — CID 96874073

About (4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide

(4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide (PubChem CID 96874073) has the molecular formula C26H26Cl2N2O4 and a molecular weight of 501.41 g/mol. Its IUPAC name is (4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide.

Molecular Properties

• Compound Name: (4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
• PubChem CID: 96874073
• Molecular Formula: C26H26Cl2N2O4
• Molecular Weight: 501.41 g/mol
• Exact Mass: 500.13
• IUPAC Name: (4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
• SMILES: CCOc1ccc([C@H](O)CCC(=O)N/N=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)cc1
• InChI: InChI=1S/C26H26Cl2N2O4/c1-2-33-21-10-6-20(7-11-21)25(31)13-14-26(32)30-29-16-18-3-8-22(9-4-18)34-17-19-5-12-23(27)24(28)15-19/h3-12,15-16,25,31H,2,13-14,17H2,1H3,(H,30,32)/b29-16-/t25-/m1/s1
• InChIKey: ISWKQVMKOICSJJ-XMJXUFPISA-N
• XLogP: 5.93
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide?

The IUPAC name of (4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide (CID 96874073) is (4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide.

What is the SMILES notation for (4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide?

The canonical SMILES for (4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide is CCOc1ccc([C@H](O)CCC(=O)N/N=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)cc1.

What is the InChIKey of (4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide?

The InChIKey is ISWKQVMKOICSJJ-XMJXUFPISA-N. The full InChI is InChI=1S/C26H26Cl2N2O4/c1-2-33-21-10-6-20(7-11-21)25(31)13-14-26(32)30-29-16-18-3-8-22(9-4-18)34-17-19-5-12-23(27)24(28)15-19/h3-12,15-16,25,31H,2,13-14,17H2,1H3,(H,30,32)/b29-16-/t25-/m1/s1.

What are the key properties of (4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide?

(4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide has a molecular weight of 501.41 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide is sourced from PubChem (CID 96874073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).