1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol

C35H32O5 — CID 102120197

About 1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol

1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 102120197) has the molecular formula C35H32O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol
• PubChem CID: 102120197
• Molecular Formula: C35H32O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.22
• IUPAC Name: 1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol
• SMILES: C=CCc1ccccc1OCC(O)COc1ccc2ccccc2c1-c1c(OCC2CO2)ccc2ccccc12
• InChI: InChI=1S/C35H32O5/c1-2-9-26-12-5-8-15-31(26)38-20-27(36)21-39-32-18-16-24-10-3-6-13-29(24)34(32)35-30-14-7-4-11-25(30)17-19-33(35)40-23-28-22-37-28/h2-8,10-19,27-28,36H,1,9,20-23H2
• InChIKey: GEMKXTAJCLQMET-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol?

The IUPAC name of 1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 102120197) is 1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol.

What is the SMILES notation for 1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol?

The canonical SMILES for 1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OCC(O)COc1ccc2ccccc2c1-c1c(OCC2CO2)ccc2ccccc12.

What is the InChIKey of 1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol?

The InChIKey is GEMKXTAJCLQMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O5/c1-2-9-26-12-5-8-15-31(26)38-20-27(36)21-39-32-18-16-24-10-3-6-13-29(24)34(32)35-30-14-7-4-11-25(30)17-19-33(35)40-23-28-22-37-28/h2-8,10-19,27-28,36H,1,9,20-23H2.

What are the key properties of 1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol?

1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 532.64 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 102120197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).