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

C28H28Cl3N3O4 — CID 3962023

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

4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 3962023) has the molecular formula C28H28Cl3N3O4 and a molecular weight of 576.91 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 3962023
• Molecular Formula: C28H28Cl3N3O4
• Molecular Weight: 576.91 g/mol
• Exact Mass: 575.11
• IUPAC Name: 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)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)cc1Cl
• InChI: InChI=1S/C28H28Cl3N3O4/c1-17(2)12-24(33-27(35)19-5-8-21(29)9-6-19)28(36)34-32-15-18-4-11-25(26(13-18)37-3)38-16-20-7-10-22(30)14-23(20)31/h4-11,13-15,17,24H,12,16H2,1-3H3,(H,33,35)(H,34,36)
• InChIKey: DUGMNRBXTLOAJC-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.91
LogP ≤ 5	6.53
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-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide (CID 3962023) is 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)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)cc1Cl.

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

The InChIKey is DUGMNRBXTLOAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl3N3O4/c1-17(2)12-24(33-27(35)19-5-8-21(29)9-6-19)28(36)34-32-15-18-4-11-25(26(13-18)37-3)38-16-20-7-10-22(30)14-23(20)31/h4-11,13-15,17,24H,12,16H2,1-3H3,(H,33,35)(H,34,36).

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

4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 576.91 g/mol, XLogP of 6.53, 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-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 3962023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).