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

C27H27Cl2N3O4 — CID 3903766

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

3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3903766) has the molecular formula C27H27Cl2N3O4 and a molecular weight of 528.44 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 3903766
• Molecular Formula: C27H27Cl2N3O4
• Molecular Weight: 528.44 g/mol
• Exact Mass: 527.14
• IUPAC Name: 3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: COc1cc(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C27H27Cl2N3O4/c1-17(2)25(31-26(33)19-8-6-9-21(28)14-19)27(34)32-30-15-18-11-12-23(24(13-18)35-3)36-16-20-7-4-5-10-22(20)29/h4-15,17,25H,16H2,1-3H3,(H,31,33)(H,32,34)
• InChIKey: LMNKQSZEBWADIA-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	5.49
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 3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3903766) is 3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for 3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is COc1cc(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)ccc1OCc1ccccc1Cl.

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

The InChIKey is LMNKQSZEBWADIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4/c1-17(2)25(31-26(33)19-8-6-9-21(28)14-19)27(34)32-30-15-18-11-12-23(24(13-18)35-3)36-16-20-7-4-5-10-22(20)29/h4-15,17,25H,16H2,1-3H3,(H,31,33)(H,32,34).

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

3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 528.44 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3903766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).