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

C24H25F3N2O4 — CID 178098043

IUPACtert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
SMILESCC[C@@H](Oc1ccc(C(=O)OC(C)(C)C)cc1)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O4/c1-6-20(32-15-9-7-14(8-10-15)22(31)33-23(3,4)5)16-11-17-19(12-18(16)24(25,26)27)28-13(2)29-21(17)30/h7-12,20H,6H2,1-5H3,(H,28,29,30)/t20-/m1/s1
InChIKeyVRZOWNHJCJXKBV-HXUWFJFHSA-N
MW462.47 g/mol
LogP5.74
Rot. Bonds5

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

tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate (PubChem CID 178098043) has the molecular formula C24H25F3N2O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
PubChem CID178098043
Molecular FormulaC24H25F3N2O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Nametert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
SMILESCC[C@@H](Oc1ccc(C(=O)OC(C)(C)C)cc1)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O4/c1-6-20(32-15-9-7-14(8-10-15)22(31)33-23(3,4)5)16-11-17-19(12-18(16)24(25,26)27)28-13(2)29-21(17)30/h7-12,20H,6H2,1-5H3,(H,28,29,30)/t20-/m1/s1
InChIKeyVRZOWNHJCJXKBV-HXUWFJFHSA-N
XLogP5.74
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate with MolForge

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Related Compounds

tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
tert-butyl 4-[[(1R)-1-[2-ethyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
CID 178098248
methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
CID 178097737
methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097194
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097284
2-methyl-6-[2,2,2-trifluoro-1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097025
6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097390
2-methyl-6-[(1S)-1-[4-[(2S,5S)-2-methyl-5-(trifluoromethyl)piperazine-1-carbonyl]anilino]propyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098141
6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098299
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 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097850
6-[[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate?
The IUPAC name of tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate (CID 178098043) is tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate?
The canonical SMILES for tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate is CC[C@@H](Oc1ccc(C(=O)OC(C)(C)C)cc1)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate?
The InChIKey is VRZOWNHJCJXKBV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25F3N2O4/c1-6-20(32-15-9-7-14(8-10-15)22(31)33-23(3,4)5)16-11-17-19(12-18(16)24(25,26)27)28-13(2)29-21(17)30/h7-12,20H,6H2,1-5H3,(H,28,29,30)/t20-/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate?
tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate has a molecular weight of 462.47 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate is sourced from PubChem (CID 178098043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).