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

C37H37N3O9 — CID 46207790

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

2-[3-methoxy-4-[3-[2-methoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 46207790) has the molecular formula C37H37N3O9 and a molecular weight of 667.72 g/mol. Its IUPAC name is 2-[3-methoxy-4-[3-[2-methoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[3-methoxy-4-[3-[2-methoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
• PubChem CID: 46207790
• Molecular Formula: C37H37N3O9
• Molecular Weight: 667.72 g/mol
• Exact Mass: 667.25
• IUPAC Name: 2-[3-methoxy-4-[3-[2-methoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
• SMILES: COc1cc(C2NC(=O)c3ccccc3N2)ccc1OCCCOc1cccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)no2)c1OC
• InChI: InChI=1S/C37H37N3O9/c1-42-31-18-22(36-38-26-12-7-6-10-24(26)37(41)39-36)14-15-28(31)47-16-9-17-48-29-13-8-11-25(34(29)45-4)30-21-27(40-49-30)23-19-32(43-2)35(46-5)33(20-23)44-3/h6-8,10-15,18-21,36,38H,9,16-17H2,1-5H3,(H,39,41)
• InChIKey: CJGMNYZLHPSODK-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 131.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.72
LogP ≤ 5	6.75
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 2-[3-methoxy-4-[3-[2-methoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The IUPAC name of 2-[3-methoxy-4-[3-[2-methoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 46207790) is 2-[3-methoxy-4-[3-[2-methoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

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

The canonical SMILES for 2-[3-methoxy-4-[3-[2-methoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2NC(=O)c3ccccc3N2)ccc1OCCCOc1cccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)no2)c1OC.

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

The InChIKey is CJGMNYZLHPSODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O9/c1-42-31-18-22(36-38-26-12-7-6-10-24(26)37(41)39-36)14-15-28(31)47-16-9-17-48-29-13-8-11-25(34(29)45-4)30-21-27(40-49-30)23-19-32(43-2)35(46-5)33(20-23)44-3/h6-8,10-15,18-21,36,38H,9,16-17H2,1-5H3,(H,39,41).

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

2-[3-methoxy-4-[3-[2-methoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 667.72 g/mol, XLogP of 6.75, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methoxy-4-[3-[2-methoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 46207790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).