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

C41H44ClN3O10 — CID 70959180

IUPAC6-chloro-2-[4-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)no2)cc(OC)c1OCCCCCCOc1ccc(C2NC(=O)c3cc(Cl)ccc3N2)cc1CO
InChIInChI=1S/C41H44ClN3O10/c1-51-37-16-26(36-19-34(45-55-36)25-14-27(20-46)32(23-49)28(15-25)21-47)17-38(52-2)39(37)54-12-6-4-3-5-11-53-35-10-7-24(13-29(35)22-48)40-43-33-9-8-30(42)18-31(33)41(50)44-40/h7-10,13-19,40,43,46-49H,3-6,11-12,20-23H2,1-2H3,(H,44,50)
InChIKeyNKGCJTCTSOXSMT-UHFFFAOYSA-N
MW774.27 g/mol
LogP6.52
Rot. Bonds18

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

6-chloro-2-[4-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 70959180) has the molecular formula C41H44ClN3O10 and a molecular weight of 774.27 g/mol. Its IUPAC name is 6-chloro-2-[4-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[4-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID70959180
Molecular FormulaC41H44ClN3O10
Molecular Weight774.27 g/mol
Exact Mass773.27
IUPAC Name6-chloro-2-[4-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)no2)cc(OC)c1OCCCCCCOc1ccc(C2NC(=O)c3cc(Cl)ccc3N2)cc1CO
InChIInChI=1S/C41H44ClN3O10/c1-51-37-16-26(36-19-34(45-55-36)25-14-27(20-46)32(23-49)28(15-25)21-47)17-38(52-2)39(37)54-12-6-4-3-5-11-53-35-10-7-24(13-29(35)22-48)40-43-33-9-8-30(42)18-31(33)41(50)44-40/h7-10,13-19,40,43,46-49H,3-6,11-12,20-23H2,1-2H3,(H,44,50)
InChIKeyNKGCJTCTSOXSMT-UHFFFAOYSA-N
XLogP6.52
TPSA185.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500774.27
LogP ≤ 56.52
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-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-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-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[4-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 70959180) is 6-chloro-2-[4-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[4-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[4-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)no2)cc(OC)c1OCCCCCCOc1ccc(C2NC(=O)c3cc(Cl)ccc3N2)cc1CO.
What is the InChIKey of 6-chloro-2-[4-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is NKGCJTCTSOXSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN3O10/c1-51-37-16-26(36-19-34(45-55-36)25-14-27(20-46)32(23-49)28(15-25)21-47)17-38(52-2)39(37)54-12-6-4-3-5-11-53-35-10-7-24(13-29(35)22-48)40-43-33-9-8-30(42)18-31(33)41(50)44-40/h7-10,13-19,40,43,46-49H,3-6,11-12,20-23H2,1-2H3,(H,44,50).
What are the key properties of 6-chloro-2-[4-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?
6-chloro-2-[4-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 774.27 g/mol, XLogP of 6.52, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[6-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]hexoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 70959180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).