2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C31H29Cl2N3O4 — CID 6185241

About 2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 6185241) has the molecular formula C31H29Cl2N3O4 and a molecular weight of 578.50 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 6185241
• Molecular Formula: C31H29Cl2N3O4
• Molecular Weight: 578.50 g/mol
• Exact Mass: 577.15
• IUPAC Name: 2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: COc1cc(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C31H29Cl2N3O4/c1-19(2)29(35-30(37)25-13-12-23(32)16-26(25)33)31(38)36-34-17-20-11-14-27(28(15-20)39-3)40-18-22-9-6-8-21-7-4-5-10-24(21)22/h4-17,19,29H,18H2,1-3H3,(H,35,37)(H,36,38)/b34-17-
• InChIKey: VWVRKVLITXJIIN-DLCNMLRHSA-N
• XLogP: 6.64
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.50
LogP ≤ 5	6.64
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 2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 6185241) is 2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is COc1cc(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)ccc1OCc1cccc2ccccc12.

What is the InChIKey of 2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is VWVRKVLITXJIIN-DLCNMLRHSA-N. The full InChI is InChI=1S/C31H29Cl2N3O4/c1-19(2)29(35-30(37)25-13-12-23(32)16-26(25)33)31(38)36-34-17-20-11-14-27(28(15-20)39-3)40-18-22-9-6-8-21-7-4-5-10-24(21)22/h4-17,19,29H,18H2,1-3H3,(H,35,37)(H,36,38)/b34-17-.

What are the key properties of 2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 578.50 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[1-[(2Z)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 6185241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).