6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one

C42H46ClN3O10 — CID 70959110

IUPAC6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)on2)cc(OC)c1OCCCCCCCOc1ccc(C2NC(=O)c3cc(Cl)ccc3N2)cc1CO
InChIInChI=1S/C42H46ClN3O10/c1-52-38-17-26(35-20-37(56-46-35)27-15-28(21-47)33(24-50)29(16-27)22-48)18-39(53-2)40(38)55-13-7-5-3-4-6-12-54-36-11-8-25(14-30(36)23-49)41-44-34-10-9-31(43)19-32(34)42(51)45-41/h8-11,14-20,41,44,47-50H,3-7,12-13,21-24H2,1-2H3,(H,45,51)
InChIKeyKJOVGBMDLHAAHE-UHFFFAOYSA-N
MW788.29 g/mol
LogP6.91
Rot. Bonds19

About 6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one

6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 70959110) has the molecular formula C42H46ClN3O10 and a molecular weight of 788.29 g/mol. Its IUPAC name is 6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID70959110
Molecular FormulaC42H46ClN3O10
Molecular Weight788.29 g/mol
Exact Mass787.29
IUPAC Name6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)on2)cc(OC)c1OCCCCCCCOc1ccc(C2NC(=O)c3cc(Cl)ccc3N2)cc1CO
InChIInChI=1S/C42H46ClN3O10/c1-52-38-17-26(35-20-37(56-46-35)27-15-28(21-47)33(24-50)29(16-27)22-48)18-39(53-2)40(38)55-13-7-5-3-4-6-12-54-36-11-8-25(14-30(36)23-49)41-44-34-10-9-31(43)19-32(34)42(51)45-41/h8-11,14-20,41,44,47-50H,3-7,12-13,21-24H2,1-2H3,(H,45,51)
InChIKeyKJOVGBMDLHAAHE-UHFFFAOYSA-N
XLogP6.91
TPSA185.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500788.29
LogP ≤ 56.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 70959110) is 6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)on2)cc(OC)c1OCCCCCCCOc1ccc(C2NC(=O)c3cc(Cl)ccc3N2)cc1CO.
What is the InChIKey of 6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is KJOVGBMDLHAAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClN3O10/c1-52-38-17-26(35-20-37(56-46-35)27-15-28(21-47)33(24-50)29(16-27)22-48)18-39(53-2)40(38)55-13-7-5-3-4-6-12-54-36-11-8-25(14-30(36)23-49)41-44-34-10-9-31(43)19-32(34)42(51)45-41/h8-11,14-20,41,44,47-50H,3-7,12-13,21-24H2,1-2H3,(H,45,51).
What are the key properties of 6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 788.29 g/mol, XLogP of 6.91, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[7-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-3-yl]phenoxy]heptoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 70959110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).