oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate

C38H36N2O8 — CID 101211626

About oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate

oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate (PubChem CID 101211626) has the molecular formula C38H36N2O8 and a molecular weight of 648.71 g/mol. Its IUPAC name is oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate.

Molecular Properties

• Compound Name: oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate
• PubChem CID: 101211626
• Molecular Formula: C38H36N2O8
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.25
• IUPAC Name: oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate
• SMILES: O=C(OCC1CO1)c1ccc(/N=C/c2ccc(OCCCCOc3ccc(/C=N/c4ccc(C(=O)OCC5CO5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C38H36N2O8/c41-37(47-25-35-23-45-35)29-7-11-31(12-8-29)39-21-27-3-15-33(16-4-27)43-19-1-2-20-44-34-17-5-28(6-18-34)22-40-32-13-9-30(10-14-32)38(42)48-26-36-24-46-36/h3-18,21-22,35-36H,1-2,19-20,23-26H2/b39-21+,40-22+
• InChIKey: OOGHJVUDOBSGSM-NJHHXWHYSA-N
• XLogP: 6.54
• TPSA: 120.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate?

The IUPAC name of oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate (CID 101211626) is oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate.

What is the SMILES notation for oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate?

The canonical SMILES for oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate is O=C(OCC1CO1)c1ccc(/N=C/c2ccc(OCCCCOc3ccc(/C=N/c4ccc(C(=O)OCC5CO5)cc4)cc3)cc2)cc1.

What is the InChIKey of oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate?

The InChIKey is OOGHJVUDOBSGSM-NJHHXWHYSA-N. The full InChI is InChI=1S/C38H36N2O8/c41-37(47-25-35-23-45-35)29-7-11-31(12-8-29)39-21-27-3-15-33(16-4-27)43-19-1-2-20-44-34-17-5-28(6-18-34)22-40-32-13-9-30(10-14-32)38(42)48-26-36-24-46-36/h3-18,21-22,35-36H,1-2,19-20,23-26H2/b39-21+,40-22+.

What are the key properties of oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate?

oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate has a molecular weight of 648.71 g/mol, XLogP of 6.54, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate is sourced from PubChem (CID 101211626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).