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

C39H43N3O9 — CID 89122989

IUPAC2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc([14CH]2NC(=O)c3cc(C)ccc3N2)ccc1OCCCCOc1cc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NO2)ccc1OC
InChIInChI=1S/C39H43N3O9/c1-23-9-12-28-27(17-23)39(43)41-38(40-28)25-11-14-31(33(19-25)45-3)49-15-7-8-16-50-34-18-24(10-13-30(34)44-2)32-22-29(42-51-32)26-20-35(46-4)37(48-6)36(21-26)47-5/h9-14,17-21,32,38,40H,7-8,15-16,22H2,1-6H3,(H,41,43)/i38+2
InChIKeyHMRQLMXCLSJLTF-GEISPHRYSA-N
MW699.78 g/mol
LogP7.00
Rot. Bonds15

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

2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89122989) has the molecular formula C39H43N3O9 and a molecular weight of 699.78 g/mol. Its IUPAC name is 2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89122989
Molecular FormulaC39H43N3O9
Molecular Weight699.78 g/mol
Exact Mass699.30
IUPAC Name2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc([14CH]2NC(=O)c3cc(C)ccc3N2)ccc1OCCCCOc1cc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NO2)ccc1OC
InChIInChI=1S/C39H43N3O9/c1-23-9-12-28-27(17-23)39(43)41-38(40-28)25-11-14-31(33(19-25)45-3)49-15-7-8-16-50-34-18-24(10-13-30(34)44-2)32-22-29(42-51-32)26-20-35(46-4)37(48-6)36(21-26)47-5/h9-14,17-21,32,38,40H,7-8,15-16,22H2,1-6H3,(H,41,43)/i38+2
InChIKeyHMRQLMXCLSJLTF-GEISPHRYSA-N
XLogP7.00
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (CID 89122989) is 2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is COc1cc([14CH]2NC(=O)c3cc(C)ccc3N2)ccc1OCCCCOc1cc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NO2)ccc1OC.
What is the InChIKey of 2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is HMRQLMXCLSJLTF-GEISPHRYSA-N. The full InChI is InChI=1S/C39H43N3O9/c1-23-9-12-28-27(17-23)39(43)41-38(40-28)25-11-14-31(33(19-25)45-3)49-15-7-8-16-50-34-18-24(10-13-30(34)44-2)32-22-29(42-51-32)26-20-35(46-4)37(48-6)36(21-26)47-5/h9-14,17-21,32,38,40H,7-8,15-16,22H2,1-6H3,(H,41,43)/i38+2.
What are the key properties of 2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 699.78 g/mol, XLogP of 7.00, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[4-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]butoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89122989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).