[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate

C27H26N2O3 — CID 23768248

IUPAC[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)On2c(-c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C27H26N2O3/c1-17-10-11-20(16-18(17)2)26(31)32-29-24(19-12-14-21(15-13-19)27(3,4)5)28-23-9-7-6-8-22(23)25(29)30/h6-16H,1-5H3
InChIKeyBCSJGRUNWYCJBG-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.25
Rot. Bonds3

About [2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate

[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate (PubChem CID 23768248) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate
PubChem CID23768248
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)On2c(-c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C27H26N2O3/c1-17-10-11-20(16-18(17)2)26(31)32-29-24(19-12-14-21(15-13-19)27(3,4)5)28-23-9-7-6-8-22(23)25(29)30/h6-16H,1-5H3
InChIKeyBCSJGRUNWYCJBG-UHFFFAOYSA-N
XLogP5.25
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate
CID 6620611
(4-oxo-2-phenylquinazolin-3-yl) 3-methylbenzoate
CID 118737680
[2-(3-methylphenyl)-4-oxoquinazolin-3-yl] 4-methylbenzoate
CID 118737735
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
CID 84571634
[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl] 2,4,5-trimethylbenzoate
CID 6737786
4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 23968802
4-tert-butyl-N-[2-(3,5-dimethoxyphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 23851582
[2-(4-bromophenyl)-4-oxoquinazolin-3-yl] (E)-3-phenylprop-2-enoate
CID 46498300
(2-methyl-4-oxoquinazolin-3-yl) 4-butoxybenzoate
CID 6737947
4-tert-butyl-N-(4-oxo-2-pyridin-2-ylquinazolin-3-yl)benzamide
CID 23854731
3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2024284
N'-(3-ethyl-4-oxoquinazolin-2-yl)-3,4-dimethylbenzohydrazide
CID 51251526

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate?
The IUPAC name of [2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate (CID 23768248) is [2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)On2c(-c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1C.
What is the InChIKey of [2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate?
The InChIKey is BCSJGRUNWYCJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-17-10-11-20(16-18(17)2)26(31)32-29-24(19-12-14-21(15-13-19)27(3,4)5)28-23-9-7-6-8-22(23)25(29)30/h6-16H,1-5H3.
What are the key properties of [2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate?
[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate has a molecular weight of 426.52 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl] 3,4-dimethylbenzoate is sourced from PubChem (CID 23768248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).