tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate

C23H22FNO2 — CID 141325835

IUPACtert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2ccccc2cc1-c1ccc(F)cc1C1CC1
InChIInChI=1S/C23H22FNO2/c1-23(2,3)27-22(26)21-19(12-15-6-4-5-7-20(15)25-21)17-11-10-16(24)13-18(17)14-8-9-14/h4-7,10-14H,8-9H2,1-3H3
InChIKeyBKRCYCDLFNXGMI-UHFFFAOYSA-N
MW363.43 g/mol
LogP5.87
Rot. Bonds3

About tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate

tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate (PubChem CID 141325835) has the molecular formula C23H22FNO2 and a molecular weight of 363.43 g/mol. Its IUPAC name is tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate
PubChem CID141325835
Molecular FormulaC23H22FNO2
Molecular Weight363.43 g/mol
Exact Mass363.16
IUPAC Nametert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2ccccc2cc1-c1ccc(F)cc1C1CC1
InChIInChI=1S/C23H22FNO2/c1-23(2,3)27-22(26)21-19(12-15-6-4-5-7-20(15)25-21)17-11-10-16(24)13-18(17)14-8-9-14/h4-7,10-14H,8-9H2,1-3H3
InChIKeyBKRCYCDLFNXGMI-UHFFFAOYSA-N
XLogP5.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.43
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate (CID 141325835) is tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate is CC(C)(C)OC(=O)c1nc2ccccc2cc1-c1ccc(F)cc1C1CC1.
What is the InChIKey of tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate?
The InChIKey is BKRCYCDLFNXGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO2/c1-23(2,3)27-22(26)21-19(12-15-6-4-5-7-20(15)25-21)17-11-10-16(24)13-18(17)14-8-9-14/h4-7,10-14H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate?
tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate has a molecular weight of 363.43 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-cyclopropyl-4-fluorophenyl)quinoline-2-carboxylate is sourced from PubChem (CID 141325835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).