[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C24H26N2O4 — CID 135495360

IUPAC[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H26N2O4/c1-15(22(28)16-9-11-17(12-10-16)24(2,3)4)30-21(27)14-13-20-25-19-8-6-5-7-18(19)23(29)26-20/h5-12,15H,13-14H2,1-4H3,(H,25,26,29)
InChIKeyXESYMGYCXYMRHH-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.97
Rot. Bonds6

About [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135495360) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135495360
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H26N2O4/c1-15(22(28)16-9-11-17(12-10-16)24(2,3)4)30-21(27)14-13-20-25-19-8-6-5-7-18(19)23(29)26-20/h5-12,15H,13-14H2,1-4H3,(H,25,26,29)
InChIKeyXESYMGYCXYMRHH-UHFFFAOYSA-N
XLogP3.97
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135495360) is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is XESYMGYCXYMRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-15(22(28)16-9-11-17(12-10-16)24(2,3)4)30-21(27)14-13-20-25-19-8-6-5-7-18(19)23(29)26-20/h5-12,15H,13-14H2,1-4H3,(H,25,26,29).
What are the key properties of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 406.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135495360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).