[2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate

C31H33NO6 — CID 129146528

About [2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate

[2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate (PubChem CID 129146528) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is [2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate
• PubChem CID: 129146528
• Molecular Formula: C31H33NO6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.23
• IUPAC Name: [2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate
• SMILES: [H]/N=C/c1cc(OCc2ccc3cc(OCCCOCC4CCC5OC5C4)ccc3c2)ccc1OC(=O)C=C
• InChI: InChI=1S/C31H33NO6/c1-2-31(33)38-28-11-9-27(17-25(28)18-32)36-20-21-4-6-24-16-26(8-7-23(24)14-21)35-13-3-12-34-19-22-5-10-29-30(15-22)37-29/h2,4,6-9,11,14,16-18,22,29-30,32H,1,3,5,10,12-13,15,19-20H2/b32-18+
• InChIKey: WKZUUPPGHDSEEH-KCSSXMTESA-N
• XLogP: 5.86
• TPSA: 90.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate?

The IUPAC name of [2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate (CID 129146528) is [2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate.

What is the SMILES notation for [2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate?

The canonical SMILES for [2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate is [H]/N=C/c1cc(OCc2ccc3cc(OCCCOCC4CCC5OC5C4)ccc3c2)ccc1OC(=O)C=C.

What is the InChIKey of [2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate?

The InChIKey is WKZUUPPGHDSEEH-KCSSXMTESA-N. The full InChI is InChI=1S/C31H33NO6/c1-2-31(33)38-28-11-9-27(17-25(28)18-32)36-20-21-4-6-24-16-26(8-7-23(24)14-21)35-13-3-12-34-19-22-5-10-29-30(15-22)37-29/h2,4,6-9,11,14,16-18,22,29-30,32H,1,3,5,10,12-13,15,19-20H2/b32-18+.

What are the key properties of [2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate?

[2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate has a molecular weight of 515.61 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methanimidoyl-4-[[6-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propoxy]naphthalen-2-yl]methoxy]phenyl] prop-2-enoate is sourced from PubChem (CID 129146528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).