N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C27H26FN3O5 — CID 126253071

About N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126253071) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 126253071
• Molecular Formula: C27H26FN3O5
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.19
• IUPAC Name: N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
• SMILES: C=CCc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H26FN3O5/c1-3-5-22-14-21(17-29-30-26(32)16-19-6-10-23(28)11-7-19)15-25(35-4-2)27(22)36-18-20-8-12-24(13-9-20)31(33)34/h3,6-15,17H,1,4-5,16,18H2,2H3,(H,30,32)/b29-17+
• InChIKey: KSBRIRAPRHBXRR-STBIYBPSSA-N
• XLogP: 5.13
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126253071) is N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is C=CCc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

The InChIKey is KSBRIRAPRHBXRR-STBIYBPSSA-N. The full InChI is InChI=1S/C27H26FN3O5/c1-3-5-22-14-21(17-29-30-26(32)16-19-6-10-23(28)11-7-19)15-25(35-4-2)27(22)36-18-20-8-12-24(13-9-20)31(33)34/h3,6-15,17H,1,4-5,16,18H2,2H3,(H,30,32)/b29-17+.

What are the key properties of N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 491.52 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126253071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).