tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate

C23H25ClN2O3 — CID 134238184

IUPACtert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1c(-c2ccccc2)n(C)c2c(Cl)cccc2c1=O
InChIInChI=1S/C23H25ClN2O3/c1-14(25-22(28)29-23(2,3)4)18-19(15-10-7-6-8-11-15)26(5)20-16(21(18)27)12-9-13-17(20)24/h6-14H,1-5H3,(H,25,28)
InChIKeyJMIGADFSJUWAAQ-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.44
Rot. Bonds3

About tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate

tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate (PubChem CID 134238184) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate
PubChem CID134238184
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Nametert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1c(-c2ccccc2)n(C)c2c(Cl)cccc2c1=O
InChIInChI=1S/C23H25ClN2O3/c1-14(25-22(28)29-23(2,3)4)18-19(15-10-7-6-8-11-15)26(5)20-16(21(18)27)12-9-13-17(20)24/h6-14H,1-5H3,(H,25,28)
InChIKeyJMIGADFSJUWAAQ-UHFFFAOYSA-N
XLogP5.44
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate (CID 134238184) is tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1c(-c2ccccc2)n(C)c2c(Cl)cccc2c1=O.
What is the InChIKey of tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate?
The InChIKey is JMIGADFSJUWAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-14(25-22(28)29-23(2,3)4)18-19(15-10-7-6-8-11-15)26(5)20-16(21(18)27)12-9-13-17(20)24/h6-14H,1-5H3,(H,25,28).
What are the key properties of tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate?
tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate has a molecular weight of 412.92 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(8-chloro-1-methyl-4-oxo-2-phenylquinolin-3-yl)ethyl]carbamate is sourced from PubChem (CID 134238184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).