2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one

C45H56N2O9 — CID 123705219

IUPAC2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C=Cc2cc(OC)c(OCCCCCCCCCCOc3ccc(C4NC(=O)c5cc(C)ccc5N4)cc3CO)c(OC)c2)cc(CO)c1CO
InChIInChI=1S/C45H56N2O9/c1-30-13-17-38-36(21-30)45(51)47-44(46-38)33-16-18-39(35(26-33)28-49)55-19-11-9-7-5-6-8-10-12-20-56-43-41(53-3)24-32(25-42(43)54-4)15-14-31-22-34(27-48)37(29-50)40(23-31)52-2/h13-18,21-26,44,46,48-50H,5-12,19-20,27-29H2,1-4H3,(H,47,51)
InChIKeyPBQGLAMOUFIFGC-UHFFFAOYSA-N
MW768.95 g/mol
LogP8.10
Rot. Bonds22

About 2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one

2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 123705219) has the molecular formula C45H56N2O9 and a molecular weight of 768.95 g/mol. Its IUPAC name is 2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
PubChem CID123705219
Molecular FormulaC45H56N2O9
Molecular Weight768.95 g/mol
Exact Mass768.40
IUPAC Name2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C=Cc2cc(OC)c(OCCCCCCCCCCOc3ccc(C4NC(=O)c5cc(C)ccc5N4)cc3CO)c(OC)c2)cc(CO)c1CO
InChIInChI=1S/C45H56N2O9/c1-30-13-17-38-36(21-30)45(51)47-44(46-38)33-16-18-39(35(26-33)28-49)55-19-11-9-7-5-6-8-10-12-20-56-43-41(53-3)24-32(25-42(43)54-4)15-14-31-22-34(27-48)37(29-50)40(23-31)52-2/h13-18,21-26,44,46,48-50H,5-12,19-20,27-29H2,1-4H3,(H,47,51)
InChIKeyPBQGLAMOUFIFGC-UHFFFAOYSA-N
XLogP8.10
TPSA147.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 58.10
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-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (CID 123705219) is 2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C=Cc2cc(OC)c(OCCCCCCCCCCOc3ccc(C4NC(=O)c5cc(C)ccc5N4)cc3CO)c(OC)c2)cc(CO)c1CO.
What is the InChIKey of 2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is PBQGLAMOUFIFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N2O9/c1-30-13-17-38-36(21-30)45(51)47-44(46-38)33-16-18-39(35(26-33)28-49)55-19-11-9-7-5-6-8-10-12-20-56-43-41(53-3)24-32(25-42(43)54-4)15-14-31-22-34(27-48)37(29-50)40(23-31)52-2/h13-18,21-26,44,46,48-50H,5-12,19-20,27-29H2,1-4H3,(H,47,51).
What are the key properties of 2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 768.95 g/mol, XLogP of 8.10, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-[4-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2,6-dimethoxyphenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 123705219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).