2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one

C41H48N2O9 — CID 123401217

IUPAC2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C=Cc2cc(OC)c(OCCCCCCCOc3ccc(C4NC(=O)c5ccccc5N4)cc3CO)c(OC)c2)cc(CO)c1CO
InChIInChI=1S/C41H48N2O9/c1-48-36-20-27(19-30(24-44)33(36)26-46)13-14-28-21-37(49-2)39(38(22-28)50-3)52-18-10-6-4-5-9-17-51-35-16-15-29(23-31(35)25-45)40-42-34-12-8-7-11-32(34)41(47)43-40/h7-8,11-16,19-23,40,42,44-46H,4-6,9-10,17-18,24-26H2,1-3H3,(H,43,47)
InChIKeyYZGAJHVIXXKRBA-UHFFFAOYSA-N
MW712.84 g/mol
LogP6.62
Rot. Bonds19

About 2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one

2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 123401217) has the molecular formula C41H48N2O9 and a molecular weight of 712.84 g/mol. Its IUPAC name is 2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID123401217
Molecular FormulaC41H48N2O9
Molecular Weight712.84 g/mol
Exact Mass712.34
IUPAC Name2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C=Cc2cc(OC)c(OCCCCCCCOc3ccc(C4NC(=O)c5ccccc5N4)cc3CO)c(OC)c2)cc(CO)c1CO
InChIInChI=1S/C41H48N2O9/c1-48-36-20-27(19-30(24-44)33(36)26-46)13-14-28-21-37(49-2)39(38(22-28)50-3)52-18-10-6-4-5-9-17-51-35-16-15-29(23-31(35)25-45)40-42-34-12-8-7-11-32(34)41(47)43-40/h7-8,11-16,19-23,40,42,44-46H,4-6,9-10,17-18,24-26H2,1-3H3,(H,43,47)
InChIKeyYZGAJHVIXXKRBA-UHFFFAOYSA-N
XLogP6.62
TPSA147.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 123401217) is 2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C=Cc2cc(OC)c(OCCCCCCCOc3ccc(C4NC(=O)c5ccccc5N4)cc3CO)c(OC)c2)cc(CO)c1CO.
What is the InChIKey of 2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is YZGAJHVIXXKRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N2O9/c1-48-36-20-27(19-30(24-44)33(36)26-46)13-14-28-21-37(49-2)39(38(22-28)50-3)52-18-10-6-4-5-9-17-51-35-16-15-29(23-31(35)25-45)40-42-34-12-8-7-11-32(34)41(47)43-40/h7-8,11-16,19-23,40,42,44-46H,4-6,9-10,17-18,24-26H2,1-3H3,(H,43,47).
What are the key properties of 2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 712.84 g/mol, XLogP of 6.62, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 123401217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).