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

C37H40N2O9 — CID 67376592

About 6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 67376592) has the molecular formula C37H40N2O9 and a molecular weight of 656.73 g/mol. Its IUPAC name is 6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
• PubChem CID: 67376592
• Molecular Formula: C37H40N2O9
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.27
• IUPAC Name: 6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
• SMILES: COc1ccc2c(c1)C(=O)NC(c1ccc(OCCCOc3cc(/C=C/c4cc(OC)c(OC)c(OC)c4)ccc3OC)c(OC)c1)N2
• InChI: InChI=1S/C37H40N2O9/c1-41-26-12-13-28-27(22-26)37(40)39-36(38-28)25-11-15-30(31(21-25)43-3)47-16-7-17-48-32-18-23(10-14-29(32)42-2)8-9-24-19-33(44-4)35(46-6)34(20-24)45-5/h8-15,18-22,36,38H,7,16-17H2,1-6H3,(H,39,40)/b9-8+
• InChIKey: OVQOPMJOMXQJDN-CMDGGOBGSA-N
• XLogP: 6.61
• TPSA: 114.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The IUPAC name of 6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 67376592) is 6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

What is the SMILES notation for 6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The canonical SMILES for 6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1ccc2c(c1)C(=O)NC(c1ccc(OCCCOc3cc(/C=C/c4cc(OC)c(OC)c(OC)c4)ccc3OC)c(OC)c1)N2.

What is the InChIKey of 6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The InChIKey is OVQOPMJOMXQJDN-CMDGGOBGSA-N. The full InChI is InChI=1S/C37H40N2O9/c1-41-26-12-13-28-27(22-26)37(40)39-36(38-28)25-11-15-30(31(21-25)43-3)47-16-7-17-48-32-18-23(10-14-29(32)42-2)8-9-24-19-33(44-4)35(46-6)34(20-24)45-5/h8-15,18-22,36,38H,7,16-17H2,1-6H3,(H,39,40)/b9-8+.

What are the key properties of 6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 656.73 g/mol, XLogP of 6.61, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 67376592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).