[3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C19H15F3N2O3 — CID 135401309

IUPAC[3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O3/c20-19(21,22)13-5-3-4-12(10-13)11-27-17(25)9-8-16-23-15-7-2-1-6-14(15)18(26)24-16/h1-7,10H,8-9,11H2,(H,23,24,26)
InChIKeyKLNJODXPLSIYDI-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.62
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135401309) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135401309
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O3/c20-19(21,22)13-5-3-4-12(10-13)11-27-17(25)9-8-16-23-15-7-2-1-6-14(15)18(26)24-16/h1-7,10H,8-9,11H2,(H,23,24,26)
InChIKeyKLNJODXPLSIYDI-UHFFFAOYSA-N
XLogP3.62
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135401309) is [3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate is O=C(CCc1nc2ccccc2c(=O)[nH]1)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is KLNJODXPLSIYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c20-19(21,22)13-5-3-4-12(10-13)11-27-17(25)9-8-16-23-15-7-2-1-6-14(15)18(26)24-16/h1-7,10H,8-9,11H2,(H,23,24,26).
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 376.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135401309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).