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

C20H16F4N2O4 — CID 178097248

IUPACmethyl 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(O[C@@H](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)/t9-/m0/s1
InChIKeyVWKAMKPYNXZHPT-VIFPVBQESA-N
MW424.35 g/mol
LogP4.32
Rot. Bonds4

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

methyl 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate (PubChem CID 178097248) has the molecular formula C20H16F4N2O4 and a molecular weight of 424.35 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
PubChem CID178097248
Molecular FormulaC20H16F4N2O4
Molecular Weight424.35 g/mol
Exact Mass424.10
IUPAC Namemethyl 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(O[C@@H](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)/t9-/m0/s1
InChIKeyVWKAMKPYNXZHPT-VIFPVBQESA-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 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate with MolForge

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Related Compounds

6-(3-ethoxy-4-methoxy-phenyl)-7-isopropyl-2-methyl-3H-quinazolin-4-one
CID 136094808
2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135436052
4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxy]benzoic acid
CID 164625259
methyl 3-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzoate
CID 137638068
6-(3,4-difluoro-5-methoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
CID 140174479
6-(3,4-difluoro-5-propoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
CID 140174487
6-[3-(2-chloroethoxy)-4,5-difluorophenyl]-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
CID 140174492
6-[3,4-difluoro-5-(3-methoxybutoxy)phenyl]-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
CID 140174513
7-[(4-fluorophenyl)methoxy]-2-(2-methoxyethyl)-3H-quinazolin-4-one
CID 151258069
6-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenoxy]methyl]-5-fluoro-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097077
6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097081
butyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
CID 178097089

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate (CID 178097248) is methyl 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate is COC(=O)c1ccc(O[C@@H](C)c2c(C(F)(F)F)cc3nc(C)[nH]c(=O)c3c2F)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate?
The InChIKey is VWKAMKPYNXZHPT-VIFPVBQESA-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)/t9-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate?
methyl 4-[(1S)-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-[(1S)-1-[5-fluoro-2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate is sourced from PubChem (CID 178097248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).