[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate

C21H22N2O4 — CID 135739563

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C21H22N2O4/c1-13(2)12-26-16-8-6-7-15(11-16)21(25)27-14(3)19-22-18-10-5-4-9-17(18)20(24)23-19/h4-11,13-14H,12H2,1-3H3,(H,22,23,24)/t14-/m0/s1
InChIKeyKOHXGDNTKLVTFI-AWEZNQCLSA-N
MW366.42 g/mol
LogP3.88
Rot. Bonds6

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate (PubChem CID 135739563) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate
PubChem CID135739563
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C21H22N2O4/c1-13(2)12-26-16-8-6-7-15(11-16)21(25)27-14(3)19-22-18-10-5-4-9-17(18)20(24)23-19/h4-11,13-14H,12H2,1-3H3,(H,22,23,24)/t14-/m0/s1
InChIKeyKOHXGDNTKLVTFI-AWEZNQCLSA-N
XLogP3.88
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(3-acetylphenoxy)acetate
CID 135803873
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(2-methylpropyl)benzoate
CID 135739614
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(diethylsulfamoyl)benzoate
CID 135991717
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 135745967
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(methylsulfamoyl)benzoate
CID 135959606
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(3-methylphenoxy)acetate
CID 135720330
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate (CID 135739563) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate is CC(C)COc1cccc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate?
The InChIKey is KOHXGDNTKLVTFI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13(2)12-26-16-8-6-7-15(11-16)21(25)27-14(3)19-22-18-10-5-4-9-17(18)20(24)23-19/h4-11,13-14H,12H2,1-3H3,(H,22,23,24)/t14-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 135739563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).