tert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate

C21H23NO2 — CID 10519815

IUPACtert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate
SMILESCN1CC(C(=O)OC(C)(C)C)=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H23NO2/c1-21(2,3)24-20(23)17-14-22(4)18-13-9-8-12-16(18)19(17)15-10-6-5-7-11-15/h5-13H,14H2,1-4H3
InChIKeyROSVHPJSYPNIGU-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate

tert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate (PubChem CID 10519815) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate
PubChem CID10519815
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nametert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate
SMILESCN1CC(C(=O)OC(C)(C)C)=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H23NO2/c1-21(2,3)24-20(23)17-14-22(4)18-13-9-8-12-16(18)19(17)15-10-6-5-7-11-15/h5-13H,14H2,1-4H3
InChIKeyROSVHPJSYPNIGU-UHFFFAOYSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate?
The IUPAC name of tert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate (CID 10519815) is tert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate is CN1CC(C(=O)OC(C)(C)C)=C(c2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate?
The InChIKey is ROSVHPJSYPNIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21(2,3)24-20(23)17-14-22(4)18-13-9-8-12-16(18)19(17)15-10-6-5-7-11-15/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate?
tert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-4-phenyl-2H-quinoline-3-carboxylate is sourced from PubChem (CID 10519815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).