6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one

C40H42ClN3O10 — CID 89070095

IUPAC6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OCC1CC(Oc2c(OC)cc(C3=NOC(c4cc(OC)c(OC)c(OC)c4)C3)cc2OC)C1
InChIInChI=1S/C40H42ClN3O10/c1-46-32-13-22(39-42-28-9-8-25(41)18-27(28)40(45)43-39)7-10-30(32)52-20-21-11-26(12-21)53-38-35(49-4)14-23(15-36(38)50-5)29-19-31(54-44-29)24-16-33(47-2)37(51-6)34(17-24)48-3/h7-10,13-18,21,26,31,39,42H,11-12,19-20H2,1-6H3,(H,43,45)
InChIKeyWSTGTJTWWFRMNN-UHFFFAOYSA-N
MW760.24 g/mol
LogP7.35
Rot. Bonds14

About 6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one

6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89070095) has the molecular formula C40H42ClN3O10 and a molecular weight of 760.24 g/mol. Its IUPAC name is 6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89070095
Molecular FormulaC40H42ClN3O10
Molecular Weight760.24 g/mol
Exact Mass759.26
IUPAC Name6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OCC1CC(Oc2c(OC)cc(C3=NOC(c4cc(OC)c(OC)c(OC)c4)C3)cc2OC)C1
InChIInChI=1S/C40H42ClN3O10/c1-46-32-13-22(39-42-28-9-8-25(41)18-27(28)40(45)43-39)7-10-30(32)52-20-21-11-26(12-21)53-38-35(49-4)14-23(15-36(38)50-5)29-19-31(54-44-29)24-16-33(47-2)37(51-6)34(17-24)48-3/h7-10,13-18,21,26,31,39,42H,11-12,19-20H2,1-6H3,(H,43,45)
InChIKeyWSTGTJTWWFRMNN-UHFFFAOYSA-N
XLogP7.35
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.24
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-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 6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 89070095) is 6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OCC1CC(Oc2c(OC)cc(C3=NOC(c4cc(OC)c(OC)c(OC)c4)C3)cc2OC)C1.
What is the InChIKey of 6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is WSTGTJTWWFRMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN3O10/c1-46-32-13-22(39-42-28-9-8-25(41)18-27(28)40(45)43-39)7-10-30(32)52-20-21-11-26(12-21)53-38-35(49-4)14-23(15-36(38)50-5)29-19-31(54-44-29)24-16-33(47-2)37(51-6)34(17-24)48-3/h7-10,13-18,21,26,31,39,42H,11-12,19-20H2,1-6H3,(H,43,45).
What are the key properties of 6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?
6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 760.24 g/mol, XLogP of 7.35, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[[3-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]cyclobutyl]methoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89070095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).