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

C28H29Cl2N3O4 — CID 4314856

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

4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 4314856) has the molecular formula C28H29Cl2N3O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 4314856
• Molecular Formula: C28H29Cl2N3O4
• Molecular Weight: 542.46 g/mol
• Exact Mass: 541.15
• IUPAC Name: 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
• SMILES: COc1cc(C=NNC(=O)C(CC(C)C)NC(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H29Cl2N3O4/c1-18(2)14-24(32-27(34)21-7-11-23(30)12-8-21)28(35)33-31-16-20-6-13-25(26(15-20)36-3)37-17-19-4-9-22(29)10-5-19/h4-13,15-16,18,24H,14,17H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: CPFWNAILJISPBD-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-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide (CID 4314856) is 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide is COc1cc(C=NNC(=O)C(CC(C)C)NC(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is CPFWNAILJISPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c1-18(2)14-24(32-27(34)21-7-11-23(30)12-8-21)28(35)33-31-16-20-6-13-25(26(15-20)36-3)37-17-19-4-9-22(29)10-5-19/h4-13,15-16,18,24H,14,17H2,1-3H3,(H,32,34)(H,33,35).

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

4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-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-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 4314856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).