3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one

C28H30N2O4 — CID 15996903

IUPAC3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2Cc2ccc(C(C)(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H30N2O4/c1-28(2,3)20-13-11-18(12-14-20)17-30-26(29-22-10-8-7-9-21(22)27(30)31)19-15-23(32-4)25(34-6)24(16-19)33-5/h7-16H,17H2,1-6H3
InChIKeyDMBDWACHWHQMTM-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.44
Rot. Bonds6

About 3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one

3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one (PubChem CID 15996903) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
PubChem CID15996903
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2Cc2ccc(C(C)(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H30N2O4/c1-28(2,3)20-13-11-18(12-14-20)17-30-26(29-22-10-8-7-9-21(22)27(30)31)19-15-23(32-4)25(34-6)24(16-19)33-5/h7-16H,17H2,1-6H3
InChIKeyDMBDWACHWHQMTM-UHFFFAOYSA-N
XLogP5.44
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one (CID 15996903) is 3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one is COc1cc(-c2nc3ccccc3c(=O)n2Cc2ccc(C(C)(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The InChIKey is DMBDWACHWHQMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-28(2,3)20-13-11-18(12-14-20)17-30-26(29-22-10-8-7-9-21(22)27(30)31)19-15-23(32-4)25(34-6)24(16-19)33-5/h7-16H,17H2,1-6H3.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one has a molecular weight of 458.56 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 15996903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).