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

C27H26IN3O7 — CID 126321478

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

3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide (PubChem CID 126321478) has the molecular formula C27H26IN3O7 and a molecular weight of 631.42 g/mol. Its IUPAC name is 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
• PubChem CID: 126321478
• Molecular Formula: C27H26IN3O7
• Molecular Weight: 631.42 g/mol
• Exact Mass: 631.08
• IUPAC Name: 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
• SMILES: C=CCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1OCC
• InChI: InChI=1S/C27H26IN3O7/c1-4-12-37-23-11-8-20(15-24(23)36-5-2)27(32)30-29-16-19-13-22(28)26(25(14-19)35-3)38-17-18-6-9-21(10-7-18)31(33)34/h4,6-11,13-16H,1,5,12,17H2,2-3H3,(H,30,32)/b29-16+
• InChIKey: IWNOSZJCDBZOMZ-MUFRIFMGSA-N
• XLogP: 5.51
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.42
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide?

The IUPAC name of 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide (CID 126321478) is 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide.

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

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

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

The InChIKey is IWNOSZJCDBZOMZ-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H26IN3O7/c1-4-12-37-23-11-8-20(15-24(23)36-5-2)27(32)30-29-16-19-13-22(28)26(25(14-19)35-3)38-17-18-6-9-21(10-7-18)31(33)34/h4,6-11,13-16H,1,5,12,17H2,2-3H3,(H,30,32)/b29-16+.

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

3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide has a molecular weight of 631.42 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126321478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).