[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

C21H20N2O6 — CID 135849359

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)O[C@@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H20N2O6/c1-12(24)14-8-9-17(18(10-14)27-3)28-11-19(25)29-13(2)20-22-16-7-5-4-6-15(16)21(26)23-20/h4-10,13H,11H2,1-3H3,(H,22,23,26)/t13-/m0/s1
InChIKeyZQHRLQCYNXARHC-ZDUSSCGKSA-N
MW396.40 g/mol
LogP2.82
Rot. Bonds7

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (PubChem CID 135849359) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
PubChem CID135849359
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)O[C@@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H20N2O6/c1-12(24)14-8-9-17(18(10-14)27-3)28-11-19(25)29-13(2)20-22-16-7-5-4-6-15(16)21(26)23-20/h4-10,13H,11H2,1-3H3,(H,22,23,26)/t13-/m0/s1
InChIKeyZQHRLQCYNXARHC-ZDUSSCGKSA-N
XLogP2.82
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate with MolForge

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 135849360
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(3-acetylphenoxy)acetate
CID 135803873
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-methylphenoxy)acetate
CID 135797209
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 135745967
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
[(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-(3-fluoro-4-methoxyphenyl)acetate
CID 135774657
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methoxyphenyl)propanoate
CID 135803855
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate
CID 135780436

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (CID 135849359) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is COc1cc(C(C)=O)ccc1OCC(=O)O[C@@H](C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The InChIKey is ZQHRLQCYNXARHC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-12(24)14-8-9-17(18(10-14)27-3)28-11-19(25)29-13(2)20-22-16-7-5-4-6-15(16)21(26)23-20/h4-10,13H,11H2,1-3H3,(H,22,23,26)/t13-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate has a molecular weight of 396.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 135849359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).