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

C39H40ClN3O9 — CID 46209136

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

6-chloro-2-[3-methoxy-4-[5-[2-methoxy-3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pentoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 46209136) has the molecular formula C39H40ClN3O9 and a molecular weight of 730.21 g/mol. Its IUPAC name is 6-chloro-2-[3-methoxy-4-[5-[2-methoxy-3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pentoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-chloro-2-[3-methoxy-4-[5-[2-methoxy-3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pentoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
• PubChem CID: 46209136
• Molecular Formula: C39H40ClN3O9
• Molecular Weight: 730.21 g/mol
• Exact Mass: 729.25
• IUPAC Name: 6-chloro-2-[3-methoxy-4-[5-[2-methoxy-3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pentoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
• SMILES: COc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OCCCCCOc1cccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)c1OC
• InChI: InChI=1S/C39H40ClN3O9/c1-45-33-18-23(38-41-28-14-13-25(40)21-27(28)39(44)42-38)12-15-30(33)50-16-7-6-8-17-51-31-11-9-10-26(36(31)48-4)29-22-32(52-43-29)24-19-34(46-2)37(49-5)35(20-24)47-3/h9-15,18-22,38,41H,6-8,16-17H2,1-5H3,(H,42,44)
• InChIKey: VQSFYZNSKHFMNJ-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 131.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.21
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
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-methoxy-4-[5-[2-methoxy-3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pentoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The IUPAC name of 6-chloro-2-[3-methoxy-4-[5-[2-methoxy-3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pentoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 46209136) is 6-chloro-2-[3-methoxy-4-[5-[2-methoxy-3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pentoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

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

The canonical SMILES for 6-chloro-2-[3-methoxy-4-[5-[2-methoxy-3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pentoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OCCCCCOc1cccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)c1OC.

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

The InChIKey is VQSFYZNSKHFMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClN3O9/c1-45-33-18-23(38-41-28-14-13-25(40)21-27(28)39(44)42-38)12-15-30(33)50-16-7-6-8-17-51-31-11-9-10-26(36(31)48-4)29-22-32(52-43-29)24-19-34(46-2)37(49-5)35(20-24)47-3/h9-15,18-22,38,41H,6-8,16-17H2,1-5H3,(H,42,44).

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

6-chloro-2-[3-methoxy-4-[5-[2-methoxy-3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pentoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 730.21 g/mol, XLogP of 8.19, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[3-methoxy-4-[5-[2-methoxy-3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pentoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 46209136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).