N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

C32H28Br2ClN3O5 — CID 126275105

About N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (PubChem CID 126275105) has the molecular formula C32H28Br2ClN3O5 and a molecular weight of 729.85 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
• PubChem CID: 126275105
• Molecular Formula: C32H28Br2ClN3O5
• Molecular Weight: 729.85 g/mol
• Exact Mass: 727.01
• IUPAC Name: N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
• SMILES: CCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H28Br2ClN3O5/c1-3-41-29-15-23(10-12-28(29)42-18-21-7-5-4-6-8-21)32(40)38-36-17-22-13-25(33)31(26(34)14-22)43-19-30(39)37-24-11-9-20(2)27(35)16-24/h4-17H,3,18-19H2,1-2H3,(H,37,39)(H,38,40)/b36-17+
• InChIKey: ZXESDSBDFMLXHV-KULFSUQXSA-N
• XLogP: 7.93
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.85
LogP ≤ 5	7.93
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-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

The IUPAC name of N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (CID 126275105) is N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

What is the SMILES notation for N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

The canonical SMILES for N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)ccc1OCc1ccccc1.

What is the InChIKey of N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

The InChIKey is ZXESDSBDFMLXHV-KULFSUQXSA-N. The full InChI is InChI=1S/C32H28Br2ClN3O5/c1-3-41-29-15-23(10-12-28(29)42-18-21-7-5-4-6-8-21)32(40)38-36-17-22-13-25(33)31(26(34)14-22)43-19-30(39)37-24-11-9-20(2)27(35)16-24/h4-17H,3,18-19H2,1-2H3,(H,37,39)(H,38,40)/b36-17+.

What are the key properties of N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide has a molecular weight of 729.85 g/mol, XLogP of 7.93, 12 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-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126275105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).