tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate

C25H28BrNO4 — CID 132538156

IUPACtert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2C(OC(=O)C(C)(C)C)=CC1c1ccc(Br)cc1
InChIInChI=1S/C25H28BrNO4/c1-24(2,3)22(28)30-21-15-20(16-11-13-17(26)14-12-16)27(23(29)31-25(4,5)6)19-10-8-7-9-18(19)21/h7-15,20H,1-6H3
InChIKeyIWAHYQBVVLACJG-UHFFFAOYSA-N
MW486.41 g/mol
LogP6.88
Rot. Bonds2

About tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate

tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate (PubChem CID 132538156) has the molecular formula C25H28BrNO4 and a molecular weight of 486.41 g/mol. Its IUPAC name is tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate
PubChem CID132538156
Molecular FormulaC25H28BrNO4
Molecular Weight486.41 g/mol
Exact Mass485.12
IUPAC Nametert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2C(OC(=O)C(C)(C)C)=CC1c1ccc(Br)cc1
InChIInChI=1S/C25H28BrNO4/c1-24(2,3)22(28)30-21-15-20(16-11-13-17(26)14-12-16)27(23(29)31-25(4,5)6)19-10-8-7-9-18(19)21/h7-15,20H,1-6H3
InChIKeyIWAHYQBVVLACJG-UHFFFAOYSA-N
XLogP6.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-oxo-2-phenyl-2H-indole-1-carboxylate
CID 141389257
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CID 11681181
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-(cyanomethyl)-3-methylidene-2H-indole-1-carboxylate
CID 56642341
tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 135053894
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
5-O-tert-butyl 8-O-methyl (5aR,6S)-6-phenyl-6,9-dihydro-5aH-cyclohepta[b]indole-5,8-dicarboxylate
CID 138978796
tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164585631
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
tert-butyl 5-[(1R)-1-(4-bromophenyl)-1-hydroxy-2-methoxy-2-oxoethyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 162413787
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate (CID 132538156) is tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2C(OC(=O)C(C)(C)C)=CC1c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate?
The InChIKey is IWAHYQBVVLACJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrNO4/c1-24(2,3)22(28)30-21-15-20(16-11-13-17(26)14-12-16)27(23(29)31-25(4,5)6)19-10-8-7-9-18(19)21/h7-15,20H,1-6H3.
What are the key properties of tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate?
tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate has a molecular weight of 486.41 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromophenyl)-4-(2,2-dimethylpropanoyloxy)-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132538156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).