tert-butyl 3-benzoylquinoline-2-carboxylate

C21H19NO3 — CID 176908706

IUPACtert-butyl 3-benzoylquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2ccccc2cc1C(=O)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-21(2,3)25-20(24)18-16(19(23)14-9-5-4-6-10-14)13-15-11-7-8-12-17(15)22-18/h4-13H,1-3H3
InChIKeyDPLIXCDFTNGELY-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl 3-benzoylquinoline-2-carboxylate

tert-butyl 3-benzoylquinoline-2-carboxylate (PubChem CID 176908706) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl 3-benzoylquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzoylquinoline-2-carboxylate
PubChem CID176908706
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Nametert-butyl 3-benzoylquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2ccccc2cc1C(=O)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-21(2,3)25-20(24)18-16(19(23)14-9-5-4-6-10-14)13-15-11-7-8-12-17(15)22-18/h4-13H,1-3H3
InChIKeyDPLIXCDFTNGELY-UHFFFAOYSA-N
XLogP4.42
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-methoxybenzoyl)quinoline-2-carboxylate
CID 176908691
ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
CID 176908694
3-benzoylquinoline-2-carbaldehyde;ethane;methane
CID 159716405
CID 162139404
CID 162139404
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid
CID 177053270
1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid
CID 53302301
tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate
CID 141325835
tert-butyl 3-chloronaphthalene-2-carboxylate
CID 133063668
tert-butyl 3-fluoronaphthalene-2-carboxylate
CID 133061227
ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate
CID 176908700
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
(3-methoxynaphthalen-2-yl)-phenylmethanone
CID 15855764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzoylquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-benzoylquinoline-2-carboxylate (CID 176908706) is tert-butyl 3-benzoylquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-benzoylquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-benzoylquinoline-2-carboxylate is CC(C)(C)OC(=O)c1nc2ccccc2cc1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl 3-benzoylquinoline-2-carboxylate?
The InChIKey is DPLIXCDFTNGELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-21(2,3)25-20(24)18-16(19(23)14-9-5-4-6-10-14)13-15-11-7-8-12-17(15)22-18/h4-13H,1-3H3.
What are the key properties of tert-butyl 3-benzoylquinoline-2-carboxylate?
tert-butyl 3-benzoylquinoline-2-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzoylquinoline-2-carboxylate is sourced from PubChem (CID 176908706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).