1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol

C45H54O5 — CID 19868586

About 1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol

1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol (PubChem CID 19868586) has the molecular formula C45H54O5 and a molecular weight of 674.92 g/mol. Its IUPAC name is 1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
• PubChem CID: 19868586
• Molecular Formula: C45H54O5
• Molecular Weight: 674.92 g/mol
• Exact Mass: 674.40
• IUPAC Name: 1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
• SMILES: CCCCCCCCCCCCOc1cccc2c(OCC(O)COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)cccc12
• InChI: InChI=1S/C45H54O5/c1-3-4-5-6-7-8-9-10-11-18-33-48-43-27-19-26-42-41(43)25-20-28-44(42)49-34-39(46)35-50-45(36-21-14-12-15-22-36,37-23-16-13-17-24-37)38-29-31-40(47-2)32-30-38/h12-17,19-32,39,46H,3-11,18,33-35H2,1-2H3
• InChIKey: SUPWTADCCOFHJL-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.92
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol?

The IUPAC name of 1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol (CID 19868586) is 1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol.

What is the SMILES notation for 1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol?

The canonical SMILES for 1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol is CCCCCCCCCCCCOc1cccc2c(OCC(O)COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)cccc12.

What is the InChIKey of 1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol?

The InChIKey is SUPWTADCCOFHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54O5/c1-3-4-5-6-7-8-9-10-11-18-33-48-43-27-19-26-42-41(43)25-20-28-44(42)49-34-39(46)35-50-45(36-21-14-12-15-22-36,37-23-16-13-17-24-37)38-29-31-40(47-2)32-30-38/h12-17,19-32,39,46H,3-11,18,33-35H2,1-2H3.

What are the key properties of 1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol?

1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol has a molecular weight of 674.92 g/mol, XLogP of 10.90, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-dodecoxynaphthalen-1-yl)oxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol is sourced from PubChem (CID 19868586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).