2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol

C44H44N2O3 — CID 164768263

About 2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol

2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol (PubChem CID 164768263) has the molecular formula C44H44N2O3 and a molecular weight of 648.85 g/mol. Its IUPAC name is 2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol
• PubChem CID: 164768263
• Molecular Formula: C44H44N2O3
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.34
• IUPAC Name: 2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol
• SMILES: CCCCCCCCCCCCOc1cc(-c2cc3oc4cc(-c5ccccc5)ccc4c3c3ccccc23)nc(-c2ccccc2O)n1
• InChI: InChI=1S/C44H44N2O3/c1-2-3-4-5-6-7-8-9-10-18-27-48-42-30-38(45-44(46-42)35-23-16-17-24-39(35)47)37-29-41-43(34-22-15-14-21-33(34)37)36-26-25-32(28-40(36)49-41)31-19-12-11-13-20-31/h11-17,19-26,28-30,47H,2-10,18,27H2,1H3
• InChIKey: ZLTWQAKOOGHOOG-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 68.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol?

The IUPAC name of 2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol (CID 164768263) is 2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol.

What is the SMILES notation for 2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol?

The canonical SMILES for 2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol is CCCCCCCCCCCCOc1cc(-c2cc3oc4cc(-c5ccccc5)ccc4c3c3ccccc23)nc(-c2ccccc2O)n1.

What is the InChIKey of 2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol?

The InChIKey is ZLTWQAKOOGHOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O3/c1-2-3-4-5-6-7-8-9-10-18-27-48-42-30-38(45-44(46-42)35-23-16-17-24-39(35)47)37-29-41-43(34-22-15-14-21-33(34)37)36-26-25-32(28-40(36)49-41)31-19-12-11-13-20-31/h11-17,19-26,28-30,47H,2-10,18,27H2,1H3.

What are the key properties of 2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol?

2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol has a molecular weight of 648.85 g/mol, XLogP of 12.54, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol is sourced from PubChem (CID 164768263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).