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

C21H18F4N2O4 — CID 178097467

IUPACmethyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
SMILESCCC(Oc1ccc(C(=O)OC)cc1F)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F
InChIInChI=1S/C21H18F4N2O4/c1-4-17(31-18-6-5-11(7-15(18)22)20(29)30-3)12-8-13-16(9-14(12)21(23,24)25)26-10(2)27-19(13)28/h5-9,17H,4H2,1-3H3,(H,26,27,28)
InChIKeyYZIDWAJCXAZMEU-UHFFFAOYSA-N
MW438.38 g/mol
LogP4.71
Rot. Bonds5

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

methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate (PubChem CID 178097467) has the molecular formula C21H18F4N2O4 and a molecular weight of 438.38 g/mol. Its IUPAC name is methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
PubChem CID178097467
Molecular FormulaC21H18F4N2O4
Molecular Weight438.38 g/mol
Exact Mass438.12
IUPAC Namemethyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
SMILESCCC(Oc1ccc(C(=O)OC)cc1F)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F
InChIInChI=1S/C21H18F4N2O4/c1-4-17(31-18-6-5-11(7-15(18)22)20(29)30-3)12-8-13-16(9-14(12)21(23,24)25)26-10(2)27-19(13)28/h5-9,17H,4H2,1-3H3,(H,26,27,28)
InChIKeyYZIDWAJCXAZMEU-UHFFFAOYSA-N
XLogP4.71
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]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 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate?
The IUPAC name of methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate (CID 178097467) is methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate is CCC(Oc1ccc(C(=O)OC)cc1F)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F.
What is the InChIKey of methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate?
The InChIKey is YZIDWAJCXAZMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O4/c1-4-17(31-18-6-5-11(7-15(18)22)20(29)30-3)12-8-13-16(9-14(12)21(23,24)25)26-10(2)27-19(13)28/h5-9,17H,4H2,1-3H3,(H,26,27,28).
What are the key properties of methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate?
methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate has a molecular weight of 438.38 g/mol, XLogP of 4.71, 5 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]propoxy]benzoate is sourced from PubChem (CID 178097467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).