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

C20H16F4N2O4 — CID 178097194

IUPACmethyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC(C)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)c(F)c1
InChIInChI=1S/C20H16F4N2O4/c1-9(30-17-5-4-11(6-15(17)21)19(28)29-3)12-7-13-16(8-14(12)20(22,23)24)25-10(2)26-18(13)27/h4-9H,1-3H3,(H,25,26,27)
InChIKeyBHICJCGUTXNVOX-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.32
Rot. Bonds4

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

methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate (PubChem CID 178097194) has the molecular formula C20H16F4N2O4 and a molecular weight of 424.35 g/mol. Its IUPAC name is methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
PubChem CID178097194
Molecular FormulaC20H16F4N2O4
Molecular Weight424.35 g/mol
Exact Mass424.10
IUPAC Namemethyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC(C)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)c(F)c1
InChIInChI=1S/C20H16F4N2O4/c1-9(30-17-5-4-11(6-15(17)21)19(28)29-3)12-7-13-16(8-14(12)20(22,23)24)25-10(2)26-18(13)27/h4-9H,1-3H3,(H,25,26,27)
InChIKeyBHICJCGUTXNVOX-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

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

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Related Compounds

methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate
CID 178097875
6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097540
methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
CID 178097737
methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097850
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097284
tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
CID 178098043
methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097250
6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097079
6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098050
methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate
CID 178097626
2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098113

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate?
The IUPAC name of methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate (CID 178097194) is methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate is COC(=O)c1ccc(OC(C)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate?
The InChIKey is BHICJCGUTXNVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O4/c1-9(30-17-5-4-11(6-15(17)21)19(28)29-3)12-7-13-16(8-14(12)20(22,23)24)25-10(2)26-18(13)27/h4-9H,1-3H3,(H,25,26,27).
What are the key properties of methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate?
methyl 3-fluoro-4-[1-[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 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate is sourced from PubChem (CID 178097194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).