2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one

C46H55N3O10 — CID 70959187

IUPAC2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)no2)cc(OC)c1OCCCCCCCCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO
InChIInChI=1S/C46H55N3O10/c1-29-12-14-38-36(18-29)46(54)48-45(47-38)30-13-15-40(35(19-30)27-52)57-16-10-8-6-4-5-7-9-11-17-58-44-42(55-2)22-32(23-43(44)56-3)41-24-39(49-59-41)31-20-33(25-50)37(28-53)34(21-31)26-51/h12-15,18-24,45,47,50-53H,4-11,16-17,25-28H2,1-3H3,(H,48,54)
InChIKeyCLSOIBYXHGNVMU-UHFFFAOYSA-N
MW809.96 g/mol
LogP7.74
Rot. Bonds22

About 2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one

2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 70959187) has the molecular formula C46H55N3O10 and a molecular weight of 809.96 g/mol. Its IUPAC name is 2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
PubChem CID70959187
Molecular FormulaC46H55N3O10
Molecular Weight809.96 g/mol
Exact Mass809.39
IUPAC Name2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)no2)cc(OC)c1OCCCCCCCCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO
InChIInChI=1S/C46H55N3O10/c1-29-12-14-38-36(18-29)46(54)48-45(47-38)30-13-15-40(35(19-30)27-52)57-16-10-8-6-4-5-7-9-11-17-58-44-42(55-2)22-32(23-43(44)56-3)41-24-39(49-59-41)31-20-33(25-50)37(28-53)34(21-31)26-51/h12-15,18-24,45,47,50-53H,4-11,16-17,25-28H2,1-3H3,(H,48,54)
InChIKeyCLSOIBYXHGNVMU-UHFFFAOYSA-N
XLogP7.74
TPSA185.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500809.96
LogP ≤ 57.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-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-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (CID 70959187) is 2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is COc1cc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)no2)cc(OC)c1OCCCCCCCCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO.
What is the InChIKey of 2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is CLSOIBYXHGNVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N3O10/c1-29-12-14-38-36(18-29)46(54)48-45(47-38)30-13-15-40(35(19-30)27-52)57-16-10-8-6-4-5-7-9-11-17-58-44-42(55-2)22-32(23-43(44)56-3)41-24-39(49-59-41)31-20-33(25-50)37(28-53)34(21-31)26-51/h12-15,18-24,45,47,50-53H,4-11,16-17,25-28H2,1-3H3,(H,48,54).
What are the key properties of 2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 809.96 g/mol, XLogP of 7.74, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-[2,6-dimethoxy-4-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]decoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 70959187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).