N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide

C30H28FN3O4 — CID 4538002

About N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide

N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide (PubChem CID 4538002) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
• PubChem CID: 4538002
• Molecular Formula: C30H28FN3O4
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.21
• IUPAC Name: N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
• SMILES: CCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H28FN3O4/c1-2-37-28-18-21(14-15-27(28)38-20-23-10-7-9-22-8-3-4-11-24(22)23)19-33-34-29(35)16-17-32-30(36)25-12-5-6-13-26(25)31/h3-15,18-19H,2,16-17,20H2,1H3,(H,32,36)(H,34,35)
• InChIKey: ALBIXFVPDRILGA-UHFFFAOYSA-N
• XLogP: 5.23
• 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	513.57
LogP ≤ 5	5.23
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 N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?

The IUPAC name of N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide (CID 4538002) is N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide.

What is the SMILES notation for N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?

The canonical SMILES for N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide is CCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)ccc1OCc1cccc2ccccc12.

What is the InChIKey of N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?

The InChIKey is ALBIXFVPDRILGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-2-37-28-18-21(14-15-27(28)38-20-23-10-7-9-22-8-3-4-11-24(22)23)19-33-34-29(35)16-17-32-30(36)25-12-5-6-13-26(25)31/h3-15,18-19H,2,16-17,20H2,1H3,(H,32,36)(H,34,35).

What are the key properties of N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?

N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide has a molecular weight of 513.57 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide is sourced from PubChem (CID 4538002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).