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

C42H47N3O10 — CID 67377124

IUPAC2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3cc(C)ccc3N2)ccc1OCCCCCCOc1c(OC)cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)cc1OC
InChIInChI=1S/C42H47N3O10/c1-25-12-14-30-29(18-25)42(46)44-41(43-30)26-13-15-32(34(19-26)47-2)53-16-10-8-9-11-17-54-40-37(50-5)20-27(21-38(40)51-6)31-24-33(55-45-31)28-22-35(48-3)39(52-7)36(23-28)49-4/h12-15,18-24,41,43H,8-11,16-17H2,1-7H3,(H,44,46)
InChIKeySIGQKTILGOPTBR-UHFFFAOYSA-N
MW753.85 g/mol
LogP8.24
Rot. Bonds18

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

2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 67377124) has the molecular formula C42H47N3O10 and a molecular weight of 753.85 g/mol. Its IUPAC name is 2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
PubChem CID67377124
Molecular FormulaC42H47N3O10
Molecular Weight753.85 g/mol
Exact Mass753.33
IUPAC Name2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3cc(C)ccc3N2)ccc1OCCCCCCOc1c(OC)cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)cc1OC
InChIInChI=1S/C42H47N3O10/c1-25-12-14-30-29(18-25)42(46)44-41(43-30)26-13-15-32(34(19-26)47-2)53-16-10-8-9-11-17-54-40-37(50-5)20-27(21-38(40)51-6)31-24-33(55-45-31)28-22-35(48-3)39(52-7)36(23-28)49-4/h12-15,18-24,41,43H,8-11,16-17H2,1-7H3,(H,44,46)
InChIKeySIGQKTILGOPTBR-UHFFFAOYSA-N
XLogP8.24
TPSA141.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.85
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-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-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (CID 67377124) is 2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2NC(=O)c3cc(C)ccc3N2)ccc1OCCCCCCOc1c(OC)cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)cc1OC.
What is the InChIKey of 2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is SIGQKTILGOPTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N3O10/c1-25-12-14-30-29(18-25)42(46)44-41(43-30)26-13-15-32(34(19-26)47-2)53-16-10-8-9-11-17-54-40-37(50-5)20-27(21-38(40)51-6)31-24-33(55-45-31)28-22-35(48-3)39(52-7)36(23-28)49-4/h12-15,18-24,41,43H,8-11,16-17H2,1-7H3,(H,44,46).
What are the key properties of 2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 753.85 g/mol, XLogP of 8.24, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 67377124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).