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

C36H38N2O8 — CID 89137700

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

2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89137700) has the molecular formula C36H38N2O8 and a molecular weight of 626.71 g/mol. Its IUPAC name is 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
• PubChem CID: 89137700
• Molecular Formula: C36H38N2O8
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.26
• IUPAC Name: 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
• SMILES: COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO
• InChI: InChI=1S/C36H38N2O8/c1-22-4-9-30-28(14-22)36(42)38-35(37-30)25-8-11-31(27(18-25)20-40)45-12-13-46-34-16-23(7-10-32(34)43-2)5-6-24-15-26(19-39)29(21-41)33(17-24)44-3/h4-11,14-18,35,37,39-41H,12-13,19-21H2,1-3H3,(H,38,42)/b6-5-
• InChIKey: QOVXAEOBIVKOLG-WAYWQWQTSA-N
• XLogP: 4.97
• TPSA: 138.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?

The IUPAC name of 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (CID 89137700) is 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

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

The canonical SMILES for 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO.

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

The InChIKey is QOVXAEOBIVKOLG-WAYWQWQTSA-N. The full InChI is InChI=1S/C36H38N2O8/c1-22-4-9-30-28(14-22)36(42)38-35(37-30)25-8-11-31(27(18-25)20-40)45-12-13-46-34-16-23(7-10-32(34)43-2)5-6-24-15-26(19-39)29(21-41)33(17-24)44-3/h4-11,14-18,35,37,39-41H,12-13,19-21H2,1-3H3,(H,38,42)/b6-5-.

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

2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 626.71 g/mol, XLogP of 4.97, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89137700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).