N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide

C28H28BrN3O7 — CID 126333114

About N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide

N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (PubChem CID 126333114) has the molecular formula C28H28BrN3O7 and a molecular weight of 598.45 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
• PubChem CID: 126333114
• Molecular Formula: C28H28BrN3O7
• Molecular Weight: 598.45 g/mol
• Exact Mass: 597.11
• IUPAC Name: N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
• SMILES: C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)cc1OCC
• InChI: InChI=1S/C28H28BrN3O7/c1-4-13-38-24-12-9-21(16-25(24)36-5-2)28(33)31-30-17-20-14-23(29)27(26(15-20)37-6-3)39-18-19-7-10-22(11-8-19)32(34)35/h4,7-12,14-17H,1,5-6,13,18H2,2-3H3,(H,31,33)/b30-17+
• InChIKey: PGHDTJJETVHWDI-OCSSWDANSA-N
• XLogP: 6.06
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.45
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?

The IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (CID 126333114) is N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.

What is the SMILES notation for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?

The canonical SMILES for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)cc1OCC.

What is the InChIKey of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?

The InChIKey is PGHDTJJETVHWDI-OCSSWDANSA-N. The full InChI is InChI=1S/C28H28BrN3O7/c1-4-13-38-24-12-9-21(16-25(24)36-5-2)28(33)31-30-17-20-14-23(29)27(26(15-20)37-6-3)39-18-19-7-10-22(11-8-19)32(34)35/h4,7-12,14-17H,1,5-6,13,18H2,2-3H3,(H,31,33)/b30-17+.

What are the key properties of N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?

N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide has a molecular weight of 598.45 g/mol, XLogP of 6.06, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126333114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).