2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane

C40H36O7 — CID 135243627

About 2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane

2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane (PubChem CID 135243627) has the molecular formula C40H36O7 and a molecular weight of 628.72 g/mol. Its IUPAC name is 2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane
• PubChem CID: 135243627
• Molecular Formula: C40H36O7
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.25
• IUPAC Name: 2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane
• SMILES: C=C/C(=C\c1cc(OCC2CO2)ccc1C)Oc1ccc2ccc(OCC3CO3)c(-c3ccc4ccc(OCC5CO5)cc4c3)c2c1
• InChI: InChI=1S/C40H36O7/c1-3-31(15-29-16-32(10-4-25(29)2)41-19-35-21-43-35)47-34-12-8-27-9-13-39(46-24-37-23-45-37)40(38(27)18-34)28-6-5-26-7-11-33(17-30(26)14-28)42-20-36-22-44-36/h3-18,35-37H,1,19-24H2,2H3/b31-15+
• InChIKey: LONMXKBAJDLVMD-IBBHUPRXSA-N
• XLogP: 7.91
• TPSA: 74.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane?

The IUPAC name of 2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane (CID 135243627) is 2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane.

What is the SMILES notation for 2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane?

The canonical SMILES for 2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane is C=C/C(=C\c1cc(OCC2CO2)ccc1C)Oc1ccc2ccc(OCC3CO3)c(-c3ccc4ccc(OCC5CO5)cc4c3)c2c1.

What is the InChIKey of 2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane?

The InChIKey is LONMXKBAJDLVMD-IBBHUPRXSA-N. The full InChI is InChI=1S/C40H36O7/c1-3-31(15-29-16-32(10-4-25(29)2)41-19-35-21-43-35)47-34-12-8-27-9-13-39(46-24-37-23-45-37)40(38(27)18-34)28-6-5-26-7-11-33(17-30(26)14-28)42-20-36-22-44-36/h3-18,35-37H,1,19-24H2,2H3/b31-15+.

What are the key properties of 2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane?

2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane has a molecular weight of 628.72 g/mol, XLogP of 7.91, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 135243627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).