3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C32H44N2O12 — CID 156823805

About 3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 156823805) has the molecular formula C32H44N2O12 and a molecular weight of 648.71 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 156823805
• Molecular Formula: C32H44N2O12
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.29
• IUPAC Name: 3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)cc(OCCOCCOCCOCCOCCOCCOCCC(=O)O)c3)nc2c1
• InChI: InChI=1S/C32H44N2O12/c1-23-18-24(31-33-27-21-25(38-2)22-28(39-3)30(27)32(37)34-31)20-26(19-23)46-17-16-45-15-14-44-13-12-43-11-10-42-9-8-41-7-6-40-5-4-29(35)36/h18-22H,4-17H2,1-3H3,(H,35,36)(H,33,34,37)
• InChIKey: PTZQFHICQDRKTE-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 156823805) is 3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)cc(OCCOCCOCCOCCOCCOCCOCCC(=O)O)c3)nc2c1.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is PTZQFHICQDRKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O12/c1-23-18-24(31-33-27-21-25(38-2)22-28(39-3)30(27)32(37)34-31)20-26(19-23)46-17-16-45-15-14-44-13-12-43-11-10-42-9-8-41-7-6-40-5-4-29(35)36/h18-22H,4-17H2,1-3H3,(H,35,36)(H,33,34,37).

What are the key properties of 3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 648.71 g/mol, XLogP of 2.87, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 156823805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).