3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide

C29H25Cl2N3O4 — CID 4537257

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

3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 4537257) has the molecular formula C29H25Cl2N3O4 and a molecular weight of 550.44 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
• PubChem CID: 4537257
• Molecular Formula: C29H25Cl2N3O4
• Molecular Weight: 550.44 g/mol
• Exact Mass: 549.12
• IUPAC Name: 3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
• SMILES: COc1cc(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H25Cl2N3O4/c1-37-27-15-19(9-12-26(27)38-18-22-7-4-6-20-5-2-3-8-23(20)22)17-33-34-28(35)13-14-32-29(36)21-10-11-24(30)25(31)16-21/h2-12,15-17H,13-14,18H2,1H3,(H,32,36)(H,34,35)
• InChIKey: SNUKPZWOYFUBDT-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.44
LogP ≤ 5	6.00
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 3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide (CID 4537257) is 3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide is COc1cc(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)ccc1OCc1cccc2ccccc12.

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

The InChIKey is SNUKPZWOYFUBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O4/c1-37-27-15-19(9-12-26(27)38-18-22-7-4-6-20-5-2-3-8-23(20)22)17-33-34-28(35)13-14-32-29(36)21-10-11-24(30)25(31)16-21/h2-12,15-17H,13-14,18H2,1H3,(H,32,36)(H,34,35).

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

3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 550.44 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 4537257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).