2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one

C39H43N3O9 — CID 89137575

About 2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one

2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89137575) has the molecular formula C39H43N3O9 and a molecular weight of 697.79 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
• PubChem CID: 89137575
• Molecular Formula: C39H43N3O9
• Molecular Weight: 697.79 g/mol
• Exact Mass: 697.30
• IUPAC Name: 2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
• SMILES: COc1ccc(C2=NOC(c3cc(CO)c(CO)c(CO)c3)C2)cc1OCCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO
• InChI: InChI=1S/C39H43N3O9/c1-23-5-8-32-30(13-23)39(47)41-38(40-32)25-7-9-34(29(14-25)21-45)49-11-3-4-12-50-37-17-24(6-10-35(37)48-2)33-18-36(51-42-33)26-15-27(19-43)31(22-46)28(16-26)20-44/h5-10,13-17,36,38,40,43-46H,3-4,11-12,18-22H2,1-2H3,(H,41,47)
• InChIKey: ULBVIFKPSGXKMS-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 171.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.79
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?

The IUPAC name of 2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (CID 89137575) is 2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

What is the SMILES notation for 2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?

The canonical SMILES for 2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is COc1ccc(C2=NOC(c3cc(CO)c(CO)c(CO)c3)C2)cc1OCCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO.

What is the InChIKey of 2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?

The InChIKey is ULBVIFKPSGXKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O9/c1-23-5-8-32-30(13-23)39(47)41-38(40-32)25-7-9-34(29(14-25)21-45)49-11-3-4-12-50-37-17-24(6-10-35(37)48-2)33-18-36(51-42-33)26-15-27(19-43)31(22-46)28(16-26)20-44/h5-10,13-17,36,38,40,43-46H,3-4,11-12,18-22H2,1-2H3,(H,41,47).

What are the key properties of 2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?

2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 697.79 g/mol, XLogP of 4.93, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(hydroxymethyl)-4-[4-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89137575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).