4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C28H29Cl2N3O4 — CID 3881547

About 4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3881547) has the molecular formula C28H29Cl2N3O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 3881547
• Molecular Formula: C28H29Cl2N3O4
• Molecular Weight: 542.46 g/mol
• Exact Mass: 541.15
• IUPAC Name: 4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C28H29Cl2N3O4/c1-4-36-25-15-19(9-14-24(25)37-17-21-7-5-6-8-23(21)30)16-31-33-28(35)26(18(2)3)32-27(34)20-10-12-22(29)13-11-20/h5-16,18,26H,4,17H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: VEROBNBXTONFOI-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	5.88
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 4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3881547) is 4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)ccc1OCc1ccccc1Cl.

What is the InChIKey of 4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is VEROBNBXTONFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c1-4-36-25-15-19(9-14-24(25)37-17-21-7-5-6-8-23(21)30)16-31-33-28(35)26(18(2)3)32-27(34)20-10-12-22(29)13-11-20/h5-16,18,26H,4,17H2,1-3H3,(H,32,34)(H,33,35).

What are the key properties of 4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 542.46 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3881547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).