N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

C26H24Br2ClN3O5 — CID 126333782

About N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (PubChem CID 126333782) has the molecular formula C26H24Br2ClN3O5 and a molecular weight of 653.76 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
• PubChem CID: 126333782
• Molecular Formula: C26H24Br2ClN3O5
• Molecular Weight: 653.76 g/mol
• Exact Mass: 650.98
• IUPAC Name: N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
• SMILES: CCCOc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OCC(=O)Nc2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C26H24Br2ClN3O5/c1-3-10-36-22-9-4-16(12-23(22)35-2)26(34)32-30-14-17-11-18(27)13-21(28)25(17)37-15-24(33)31-20-7-5-19(29)6-8-20/h4-9,11-14H,3,10,15H2,1-2H3,(H,31,33)(H,32,34)/b30-14+
• InChIKey: VJLCAXOVMSNZKZ-AMVVHIIESA-N
• XLogP: 6.44
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	6.44
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 N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?

The IUPAC name of N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (CID 126333782) is N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

What is the SMILES notation for N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?

The canonical SMILES for N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OCC(=O)Nc2ccc(Cl)cc2)cc1OC.

What is the InChIKey of N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?

The InChIKey is VJLCAXOVMSNZKZ-AMVVHIIESA-N. The full InChI is InChI=1S/C26H24Br2ClN3O5/c1-3-10-36-22-9-4-16(12-23(22)35-2)26(34)32-30-14-17-11-18(27)13-21(28)25(17)37-15-24(33)31-20-7-5-19(29)6-8-20/h4-9,11-14H,3,10,15H2,1-2H3,(H,31,33)(H,32,34)/b30-14+.

What are the key properties of N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?

N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide has a molecular weight of 653.76 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is sourced from PubChem (CID 126333782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).