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

C40H42ClN3O9 — CID 70959142

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

6-chloro-2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 70959142) has the molecular formula C40H42ClN3O9 and a molecular weight of 744.24 g/mol. Its IUPAC name is 6-chloro-2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-chloro-2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
• PubChem CID: 70959142
• Molecular Formula: C40H42ClN3O9
• Molecular Weight: 744.24 g/mol
• Exact Mass: 743.26
• IUPAC Name: 6-chloro-2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
• SMILES: COc1ccc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)no2)cc1OCCCCCCOc1ccc(C2NC(=O)c3cc(Cl)ccc3N2)cc1CO
• InChI: InChI=1S/C40H42ClN3O9/c1-50-36-11-6-24(37-19-34(44-53-37)26-15-27(20-45)32(23-48)28(16-26)21-46)17-38(36)52-13-5-3-2-4-12-51-35-10-7-25(14-29(35)22-47)39-42-33-9-8-30(41)18-31(33)40(49)43-39/h6-11,14-19,39,42,45-48H,2-5,12-13,20-23H2,1H3,(H,43,49)
• InChIKey: VGGJPVLEBJABBT-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 175.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	744.24
LogP ≤ 5	6.51
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 6-chloro-2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The IUPAC name of 6-chloro-2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 70959142) is 6-chloro-2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

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

The canonical SMILES for 6-chloro-2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1ccc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)no2)cc1OCCCCCCOc1ccc(C2NC(=O)c3cc(Cl)ccc3N2)cc1CO.

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

The InChIKey is VGGJPVLEBJABBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN3O9/c1-50-36-11-6-24(37-19-34(44-53-37)26-15-27(20-45)32(23-48)28(16-26)21-46)17-38(36)52-13-5-3-2-4-12-51-35-10-7-25(14-29(35)22-47)39-42-33-9-8-30(41)18-31(33)40(49)43-39/h6-11,14-19,39,42,45-48H,2-5,12-13,20-23H2,1H3,(H,43,49).

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

6-chloro-2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 744.24 g/mol, XLogP of 6.51, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[3-(hydroxymethyl)-4-[6-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 70959142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).