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

C28H30ClN3O4 — CID 3514183

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

4-chloro-N-[1-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3514183) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 3514183
• Molecular Formula: C28H30ClN3O4
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.19
• IUPAC Name: 4-chloro-N-[1-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: COc1cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C28H30ClN3O4/c1-18(2)26(31-27(33)22-9-11-23(29)12-10-22)28(34)32-30-16-20-8-13-24(25(15-20)35-4)36-17-21-7-5-6-19(3)14-21/h5-16,18,26H,17H2,1-4H3,(H,31,33)(H,32,34)
• InChIKey: NCKWLJKHRREPQZ-UHFFFAOYSA-N
• XLogP: 5.14
• 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	508.02
LogP ≤ 5	5.14
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-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3514183) is 4-chloro-N-[1-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[1-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is COc1cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)ccc1OCc1cccc(C)c1.

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

The InChIKey is NCKWLJKHRREPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-18(2)26(31-27(33)22-9-11-23(29)12-10-22)28(34)32-30-16-20-8-13-24(25(15-20)35-4)36-17-21-7-5-6-19(3)14-21/h5-16,18,26H,17H2,1-4H3,(H,31,33)(H,32,34).

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

4-chloro-N-[1-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 508.02 g/mol, XLogP of 5.14, 10 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-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3514183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).