[4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate

C41H37NO9 — CID 134189527

About [4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate

[4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate (PubChem CID 134189527) has the molecular formula C41H37NO9 and a molecular weight of 687.75 g/mol. Its IUPAC name is [4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate
• PubChem CID: 134189527
• Molecular Formula: C41H37NO9
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.25
• IUPAC Name: [4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate
• SMILES: [H]/N=C/c1cc(CCc2ccc(OC(=O)c3ccc4cc(OCCCOC5CO5)ccc4c3)c(OC)c2)ccc1OC(=O)c1ccc(OC=C)cc1
• InChI: InChI=1S/C41H37NO9/c1-3-46-34-14-11-29(12-15-34)40(43)50-36-17-7-27(21-33(36)25-42)5-6-28-8-18-37(38(22-28)45-2)51-41(44)32-10-9-31-24-35(16-13-30(31)23-32)47-19-4-20-48-39-26-49-39/h3,7-18,21-25,39,42H,1,4-6,19-20,26H2,2H3/b42-25+
• InChIKey: HBUAZGXHVDYDET-QYXAQCCZSA-N
• XLogP: 7.73
• TPSA: 125.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 [4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate?

The IUPAC name of [4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate (CID 134189527) is [4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate.

What is the SMILES notation for [4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate?

The canonical SMILES for [4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate is [H]/N=C/c1cc(CCc2ccc(OC(=O)c3ccc4cc(OCCCOC5CO5)ccc4c3)c(OC)c2)ccc1OC(=O)c1ccc(OC=C)cc1.

What is the InChIKey of [4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate?

The InChIKey is HBUAZGXHVDYDET-QYXAQCCZSA-N. The full InChI is InChI=1S/C41H37NO9/c1-3-46-34-14-11-29(12-15-34)40(43)50-36-17-7-27(21-33(36)25-42)5-6-28-8-18-37(38(22-28)45-2)51-41(44)32-10-9-31-24-35(16-13-30(31)23-32)47-19-4-20-48-39-26-49-39/h3,7-18,21-25,39,42H,1,4-6,19-20,26H2,2H3/b42-25+.

What are the key properties of [4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate?

[4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate has a molecular weight of 687.75 g/mol, XLogP of 7.73, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-(4-ethenoxybenzoyl)oxy-3-methanimidoylphenyl]ethyl]-2-methoxyphenyl] 6-[3-(oxiran-2-yloxy)propoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 134189527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).