1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate

C20H20N2O4 — CID 135895426

IUPAC1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OC(C)c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H20N2O4/c1-13-7-9-15(10-8-13)25-12-11-18(23)26-14(2)19-21-17-6-4-3-5-16(17)20(24)22-19/h3-10,14H,11-12H2,1-2H3,(H,21,22,24)
InChIKeyLLXDLLGYTSZJAK-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.30
Rot. Bonds6

About 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate

1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate (PubChem CID 135895426) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate
PubChem CID135895426
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OC(C)c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H20N2O4/c1-13-7-9-15(10-8-13)25-12-11-18(23)26-14(2)19-21-17-6-4-3-5-16(17)20(24)22-19/h3-10,14H,11-12H2,1-2H3,(H,21,22,24)
InChIKeyLLXDLLGYTSZJAK-UHFFFAOYSA-N
XLogP3.30
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-phenoxypropanoate
CID 135819391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-phenoxybutanoate
CID 135816774
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(3-methylphenoxy)acetate
CID 135720330
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate
CID 135831951
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-acetamidopropanoate
CID 135816941
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-methylphenoxy)acetate
CID 135797209
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate
CID 135780436
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 135745593
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 135710821

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate?
The IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate (CID 135895426) is 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate?
The canonical SMILES for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate is Cc1ccc(OCCC(=O)OC(C)c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate?
The InChIKey is LLXDLLGYTSZJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-7-9-15(10-8-13)25-12-11-18(23)26-14(2)19-21-17-6-4-3-5-16(17)20(24)22-19/h3-10,14H,11-12H2,1-2H3,(H,21,22,24).
What are the key properties of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate?
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate has a molecular weight of 352.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 135895426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).