N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide

C27H25BrCl3N3O4 — CID 4017793

About N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide

N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide (PubChem CID 4017793) has the molecular formula C27H25BrCl3N3O4 and a molecular weight of 641.78 g/mol. Its IUPAC name is N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
• PubChem CID: 4017793
• Molecular Formula: C27H25BrCl3N3O4
• Molecular Weight: 641.78 g/mol
• Exact Mass: 639.01
• IUPAC Name: N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
• SMILES: COc1cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C27H25BrCl3N3O4/c1-15(2)24(33-26(35)17-8-9-21(30)22(31)12-17)27(36)34-32-13-16-10-19(28)25(23(11-16)37-3)38-14-18-6-4-5-7-20(18)29/h4-13,15,24H,14H2,1-3H3,(H,33,35)(H,34,36)
• InChIKey: NXXVMSPSISNPCM-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.78
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

The IUPAC name of N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide (CID 4017793) is N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide.

What is the SMILES notation for N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

The canonical SMILES for N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide is COc1cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

The InChIKey is NXXVMSPSISNPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrCl3N3O4/c1-15(2)24(33-26(35)17-8-9-21(30)22(31)12-17)27(36)34-32-13-16-10-19(28)25(23(11-16)37-3)38-14-18-6-4-5-7-20(18)29/h4-13,15,24H,14H2,1-3H3,(H,33,35)(H,34,36).

What are the key properties of N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide has a molecular weight of 641.78 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide is sourced from PubChem (CID 4017793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).