2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one

C44H54N2O9 — CID 89137729

About 2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one

2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89137729) has the molecular formula C44H54N2O9 and a molecular weight of 754.92 g/mol. Its IUPAC name is 2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
• PubChem CID: 89137729
• Molecular Formula: C44H54N2O9
• Molecular Weight: 754.92 g/mol
• Exact Mass: 754.38
• IUPAC Name: 2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
• SMILES: COc1cc(/C=C\c2cc(OC)c(OCCCCCCCCCOc3ccc(C4NC(=O)c5cc(C)ccc5N4)cc3CO)c(OC)c2)cc(CO)c1CO
• InChI: InChI=1S/C44H54N2O9/c1-29-12-16-37-35(20-29)44(50)46-43(45-37)32-15-17-38(34(25-32)27-48)54-18-10-8-6-5-7-9-11-19-55-42-40(52-3)23-31(24-41(42)53-4)14-13-30-21-33(26-47)36(28-49)39(22-30)51-2/h12-17,20-25,43,45,47-49H,5-11,18-19,26-28H2,1-4H3,(H,46,50)/b14-13-
• InChIKey: XFHMGVGMIGETLY-YPKPFQOOSA-N
• XLogP: 7.71
• TPSA: 147.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.92
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?

The IUPAC name of 2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (CID 89137729) is 2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

What is the SMILES notation for 2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?

The canonical SMILES for 2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is COc1cc(/C=C\c2cc(OC)c(OCCCCCCCCCOc3ccc(C4NC(=O)c5cc(C)ccc5N4)cc3CO)c(OC)c2)cc(CO)c1CO.

What is the InChIKey of 2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?

The InChIKey is XFHMGVGMIGETLY-YPKPFQOOSA-N. The full InChI is InChI=1S/C44H54N2O9/c1-29-12-16-37-35(20-29)44(50)46-43(45-37)32-15-17-38(34(25-32)27-48)54-18-10-8-6-5-7-9-11-19-55-42-40(52-3)23-31(24-41(42)53-4)14-13-30-21-33(26-47)36(28-49)39(22-30)51-2/h12-17,20-25,43,45,47-49H,5-11,18-19,26-28H2,1-4H3,(H,46,50)/b14-13-.

What are the key properties of 2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?

2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 754.92 g/mol, XLogP of 7.71, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-[4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]nonoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89137729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).