6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

C37H39N3O10 — CID 90965600

IUPAC6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCOc3cc(C4=CC(c5cc(OC)c(OC)c(OC)c5)ON4)ccc3OC)c(OC)c1)N2
InChIInChI=1S/C37H39N3O10/c1-42-24-9-10-26-25(19-24)37(41)39-36(38-26)22-8-12-29(31(16-22)44-3)48-13-14-49-32-15-21(7-11-28(32)43-2)27-20-30(50-40-27)23-17-33(45-4)35(47-6)34(18-23)46-5/h7-12,15-20,30,36,38,40H,13-14H2,1-6H3,(H,39,41)
InChIKeyRUWVJTADYZICAD-UHFFFAOYSA-N
MW685.73 g/mol
LogP5.67
Rot. Bonds14

About 6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 90965600) has the molecular formula C37H39N3O10 and a molecular weight of 685.73 g/mol. Its IUPAC name is 6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID90965600
Molecular FormulaC37H39N3O10
Molecular Weight685.73 g/mol
Exact Mass685.26
IUPAC Name6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCOc3cc(C4=CC(c5cc(OC)c(OC)c(OC)c5)ON4)ccc3OC)c(OC)c1)N2
InChIInChI=1S/C37H39N3O10/c1-42-24-9-10-26-25(19-24)37(41)39-36(38-26)22-8-12-29(31(16-22)44-3)48-13-14-49-32-15-21(7-11-28(32)43-2)27-20-30(50-40-27)23-17-33(45-4)35(47-6)34(18-23)46-5/h7-12,15-20,30,36,38,40H,13-14H2,1-6H3,(H,39,41)
InChIKeyRUWVJTADYZICAD-UHFFFAOYSA-N
XLogP5.67
TPSA136.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.73
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 90965600) is 6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1ccc2c(c1)C(=O)NC(c1ccc(OCCOc3cc(C4=CC(c5cc(OC)c(OC)c(OC)c5)ON4)ccc3OC)c(OC)c1)N2.
What is the InChIKey of 6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is RUWVJTADYZICAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O10/c1-42-24-9-10-26-25(19-24)37(41)39-36(38-26)22-8-12-29(31(16-22)44-3)48-13-14-49-32-15-21(7-11-28(32)43-2)27-20-30(50-40-27)23-17-33(45-4)35(47-6)34(18-23)46-5/h7-12,15-20,30,36,38,40H,13-14H2,1-6H3,(H,39,41).
What are the key properties of 6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 685.73 g/mol, XLogP of 5.67, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[3-methoxy-4-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 90965600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).