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

C24H25F3N2O4 — CID 178097089

IUPACbutyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
SMILESCCCCOC(=O)c1ccc(O[C@@H](CC)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N2O4/c1-4-6-11-32-23(31)15-7-9-16(10-8-15)33-21(5-2)17-12-18-20(13-19(17)24(25,26)27)28-14(3)29-22(18)30/h7-10,12-13,21H,4-6,11H2,1-3H3,(H,28,29,30)/t21-/m0/s1
InChIKeyKLXDJZKOPYACAW-NRFANRHFSA-N
MW462.47 g/mol
LogP5.74
Rot. Bonds8

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

butyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate (PubChem CID 178097089) has the molecular formula C24H25F3N2O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is butyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate.

Molecular Properties

Compound Namebutyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
PubChem CID178097089
Molecular FormulaC24H25F3N2O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Namebutyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
SMILESCCCCOC(=O)c1ccc(O[C@@H](CC)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N2O4/c1-4-6-11-32-23(31)15-7-9-16(10-8-15)33-21(5-2)17-12-18-20(13-19(17)24(25,26)27)28-14(3)29-22(18)30/h7-10,12-13,21H,4-6,11H2,1-3H3,(H,28,29,30)/t21-/m0/s1
InChIKeyKLXDJZKOPYACAW-NRFANRHFSA-N
XLogP5.74
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

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
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
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
tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097114
6-[(1S)-1-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097154
5-fluoro-6-[1-[4-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097178

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate?
The IUPAC name of butyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate (CID 178097089) is butyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate.
What is the SMILES notation for butyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate?
The canonical SMILES for butyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate is CCCCOC(=O)c1ccc(O[C@@H](CC)c2cc3c(=O)[nH]c(C)nc3cc2C(F)(F)F)cc1.
What is the InChIKey of butyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate?
The InChIKey is KLXDJZKOPYACAW-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25F3N2O4/c1-4-6-11-32-23(31)15-7-9-16(10-8-15)33-21(5-2)17-12-18-20(13-19(17)24(25,26)27)28-14(3)29-22(18)30/h7-10,12-13,21H,4-6,11H2,1-3H3,(H,28,29,30)/t21-/m0/s1.
What are the key properties of butyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate?
butyl 4-[(1S)-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, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate is sourced from PubChem (CID 178097089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).