3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one

C28H24N4O6 — CID 164628596

IUPAC3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one
SMILESCOc1cc(C(=O)c2nc3ccccc3c(=O)n2Cc2nnc(-c3ccc(C)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C28H24N4O6/c1-16-9-11-17(12-10-16)27-31-30-23(38-27)15-32-26(29-20-8-6-5-7-19(20)28(32)34)24(33)18-13-21(35-2)25(37-4)22(14-18)36-3/h5-14H,15H2,1-4H3
InChIKeyVAQIRWYLQBRJFK-UHFFFAOYSA-N
MW512.52 g/mol
LogP4.06
Rot. Bonds8

About 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one

3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one (PubChem CID 164628596) has the molecular formula C28H24N4O6 and a molecular weight of 512.52 g/mol. Its IUPAC name is 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one
PubChem CID164628596
Molecular FormulaC28H24N4O6
Molecular Weight512.52 g/mol
Exact Mass512.17
IUPAC Name3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one
SMILESCOc1cc(C(=O)c2nc3ccccc3c(=O)n2Cc2nnc(-c3ccc(C)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C28H24N4O6/c1-16-9-11-17(12-10-16)27-31-30-23(38-27)15-32-26(29-20-8-6-5-7-19(20)28(32)34)24(33)18-13-21(35-2)25(37-4)22(14-18)36-3/h5-14H,15H2,1-4H3
InChIKeyVAQIRWYLQBRJFK-UHFFFAOYSA-N
XLogP4.06
TPSA118.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one?
The IUPAC name of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one (CID 164628596) is 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one.
What is the SMILES notation for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one?
The canonical SMILES for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one is COc1cc(C(=O)c2nc3ccccc3c(=O)n2Cc2nnc(-c3ccc(C)cc3)o2)cc(OC)c1OC.
What is the InChIKey of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one?
The InChIKey is VAQIRWYLQBRJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6/c1-16-9-11-17(12-10-16)27-31-30-23(38-27)15-32-26(29-20-8-6-5-7-19(20)28(32)34)24(33)18-13-21(35-2)25(37-4)22(14-18)36-3/h5-14H,15H2,1-4H3.
What are the key properties of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one?
3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one has a molecular weight of 512.52 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one is sourced from PubChem (CID 164628596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).