6-methoxy-2-[3-methoxy-4-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

C42H50N2O9 — CID 67377181

About 6-methoxy-2-[3-methoxy-4-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

6-methoxy-2-[3-methoxy-4-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 67377181) has the molecular formula C42H50N2O9 and a molecular weight of 726.87 g/mol. Its IUPAC name is 6-methoxy-2-[3-methoxy-4-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-methoxy-2-[3-methoxy-4-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
• PubChem CID: 67377181
• Molecular Formula: C42H50N2O9
• Molecular Weight: 726.87 g/mol
• Exact Mass: 726.35
• IUPAC Name: 6-methoxy-2-[3-methoxy-4-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
• SMILES: COc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCOc3cc(C=Cc4cc(OC)c(OC)c(OC)c4)ccc3OC)c(OC)c1)N2
• InChI: InChI=1S/C42H50N2O9/c1-46-31-17-18-33-32(27-31)42(45)44-41(43-33)30-16-20-35(36(26-30)48-3)52-21-11-9-7-8-10-12-22-53-37-23-28(15-19-34(37)47-2)13-14-29-24-38(49-4)40(51-6)39(25-29)50-5/h13-20,23-27,41,43H,7-12,21-22H2,1-6H3,(H,44,45)
• InChIKey: GURGDXHZUBKOSC-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 114.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.87
LogP ≤ 5	8.56
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-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The IUPAC name of 6-methoxy-2-[3-methoxy-4-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 67377181) is 6-methoxy-2-[3-methoxy-4-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

What is the SMILES notation for 6-methoxy-2-[3-methoxy-4-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The canonical SMILES for 6-methoxy-2-[3-methoxy-4-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCOc3cc(C=Cc4cc(OC)c(OC)c(OC)c4)ccc3OC)c(OC)c1)N2.

What is the InChIKey of 6-methoxy-2-[3-methoxy-4-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The InChIKey is GURGDXHZUBKOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O9/c1-46-31-17-18-33-32(27-31)42(45)44-41(43-33)30-16-20-35(36(26-30)48-3)52-21-11-9-7-8-10-12-22-53-37-23-28(15-19-34(37)47-2)13-14-29-24-38(49-4)40(51-6)39(25-29)50-5/h13-20,23-27,41,43H,7-12,21-22H2,1-6H3,(H,44,45).

What are the key properties of 6-methoxy-2-[3-methoxy-4-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

6-methoxy-2-[3-methoxy-4-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 726.87 g/mol, XLogP of 8.56, 20 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-[8-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 67377181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).