2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane

C37H30O6 — CID 163890567

About 2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane

2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane (PubChem CID 163890567) has the molecular formula C37H30O6 and a molecular weight of 570.64 g/mol. Its IUPAC name is 2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane
• PubChem CID: 163890567
• Molecular Formula: C37H30O6
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.20
• IUPAC Name: 2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane
• SMILES: Cc1cc(OCC2CO2)cc2cc(Oc3ccc4ccc(Oc5ccc6ccc(OCC7CO7)cc6c5)cc4c3)ccc12
• InChI: InChI=1S/C37H30O6/c1-23-12-34(39-20-36-22-41-36)18-28-17-33(10-11-37(23)28)43-32-9-5-25-4-8-31(15-27(25)16-32)42-30-7-3-24-2-6-29(13-26(24)14-30)38-19-35-21-40-35/h2-18,35-36H,19-22H2,1H3
• InChIKey: QBEHLJLSCSIDPE-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 61.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane?

The IUPAC name of 2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane (CID 163890567) is 2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane.

What is the SMILES notation for 2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane?

The canonical SMILES for 2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane is Cc1cc(OCC2CO2)cc2cc(Oc3ccc4ccc(Oc5ccc6ccc(OCC7CO7)cc6c5)cc4c3)ccc12.

What is the InChIKey of 2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane?

The InChIKey is QBEHLJLSCSIDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30O6/c1-23-12-34(39-20-36-22-41-36)18-28-17-33(10-11-37(23)28)43-32-9-5-25-4-8-31(15-27(25)16-32)42-30-7-3-24-2-6-29(13-26(24)14-30)38-19-35-21-40-35/h2-18,35-36H,19-22H2,1H3.

What are the key properties of 2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane?

2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane has a molecular weight of 570.64 g/mol, XLogP of 8.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-7-[7-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxynaphthalen-2-yl]oxynaphthalen-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 163890567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).