(4R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide

C28H31FN2O5 — CID 96873720

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

(4R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide (PubChem CID 96873720) has the molecular formula C28H31FN2O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is (4R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide.

Molecular Properties

• Compound Name: (4R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
• PubChem CID: 96873720
• Molecular Formula: C28H31FN2O5
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.22
• IUPAC Name: (4R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
• SMILES: CCOc1ccc([C@H](O)CCC(=O)N/N=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)cc1
• InChI: InChI=1S/C28H31FN2O5/c1-3-34-24-12-8-22(9-13-24)25(32)14-16-28(33)31-30-18-21-7-15-26(27(17-21)35-4-2)36-19-20-5-10-23(29)11-6-20/h5-13,15,17-18,25,32H,3-4,14,16,19H2,1-2H3,(H,31,33)/b30-18-/t25-/m1/s1
• InChIKey: LRAGGMLWAOTKFX-TZMKENEKSA-N
• XLogP: 5.17
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide?

The IUPAC name of (4R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide (CID 96873720) is (4R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide.

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

The canonical SMILES for (4R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide is CCOc1ccc([C@H](O)CCC(=O)N/N=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)cc1.

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

The InChIKey is LRAGGMLWAOTKFX-TZMKENEKSA-N. The full InChI is InChI=1S/C28H31FN2O5/c1-3-34-24-12-8-22(9-13-24)25(32)14-16-28(33)31-30-18-21-7-15-26(27(17-21)35-4-2)36-19-20-5-10-23(29)11-6-20/h5-13,15,17-18,25,32H,3-4,14,16,19H2,1-2H3,(H,31,33)/b30-18-/t25-/m1/s1.

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

(4R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide has a molecular weight of 494.56 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide is sourced from PubChem (CID 96873720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).