methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate

C20H16F4N2O4 — CID 178097339

IUPACmethyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC(C)c2c(C(F)(F)F)cc3nc(C)[nH]c(=O)c3c2F)cc1
InChIInChI=1S/C20H16F4N2O4/c1-9(30-12-6-4-11(5-7-12)19(28)29-3)15-13(20(22,23)24)8-14-16(17(15)21)18(27)26-10(2)25-14/h4-9H,1-3H3,(H,25,26,27)
InChIKeyVWKAMKPYNXZHPT-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.32
Rot. Bonds4

About methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate

methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate (PubChem CID 178097339) has the molecular formula C20H16F4N2O4 and a molecular weight of 424.35 g/mol. Its IUPAC name is methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
PubChem CID178097339
Molecular FormulaC20H16F4N2O4
Molecular Weight424.35 g/mol
Exact Mass424.10
IUPAC Namemethyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC(C)c2c(C(F)(F)F)cc3nc(C)[nH]c(=O)c3c2F)cc1
InChIInChI=1S/C20H16F4N2O4/c1-9(30-12-6-4-11(5-7-12)19(28)29-3)15-13(20(22,23)24)8-14-16(17(15)21)18(27)26-10(2)25-14/h4-9H,1-3H3,(H,25,26,27)
InChIKeyVWKAMKPYNXZHPT-UHFFFAOYSA-N
XLogP4.32
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate?
The IUPAC name of methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate (CID 178097339) is methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate is COC(=O)c1ccc(OC(C)c2c(C(F)(F)F)cc3nc(C)[nH]c(=O)c3c2F)cc1.
What is the InChIKey of methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate?
The InChIKey is VWKAMKPYNXZHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O4/c1-9(30-12-6-4-11(5-7-12)19(28)29-3)15-13(20(22,23)24)8-14-16(17(15)21)18(27)26-10(2)25-14/h4-9H,1-3H3,(H,25,26,27).
What are the key properties of methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate?
methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate has a molecular weight of 424.35 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate is sourced from PubChem (CID 178097339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).