N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide

C24H19Br2Cl2N3O4 — CID 5010990

About N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide

N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide (PubChem CID 5010990) has the molecular formula C24H19Br2Cl2N3O4 and a molecular weight of 644.15 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
• PubChem CID: 5010990
• Molecular Formula: C24H19Br2Cl2N3O4
• Molecular Weight: 644.15 g/mol
• Exact Mass: 640.91
• IUPAC Name: N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
• SMILES: COc1cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C24H19Br2Cl2N3O4/c1-34-20-10-15(9-17(26)24(20)35-13-14-5-7-16(25)8-6-14)12-29-31-22(33)11-21(32)30-19-4-2-3-18(27)23(19)28/h2-10,12H,11,13H2,1H3,(H,30,32)(H,31,33)
• InChIKey: DQTGTOJRSZRUDA-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.15
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?

The IUPAC name of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide (CID 5010990) is N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide.

What is the SMILES notation for N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?

The canonical SMILES for N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide is COc1cc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2Cl)cc(Br)c1OCc1ccc(Br)cc1.

What is the InChIKey of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?

The InChIKey is DQTGTOJRSZRUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Br2Cl2N3O4/c1-34-20-10-15(9-17(26)24(20)35-13-14-5-7-16(25)8-6-14)12-29-31-22(33)11-21(32)30-19-4-2-3-18(27)23(19)28/h2-10,12H,11,13H2,1H3,(H,30,32)(H,31,33).

What are the key properties of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide?

N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide has a molecular weight of 644.15 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide is sourced from PubChem (CID 5010990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).