butyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate

C17H20ClFN2O2 — CID 118893547

IUPACbutyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate
SMILESCCCCOC(=O)NC(C)c1cc2c(F)ccc(C)c2nc1Cl
InChIInChI=1S/C17H20ClFN2O2/c1-4-5-8-23-17(22)20-11(3)12-9-13-14(19)7-6-10(2)15(13)21-16(12)18/h6-7,9,11H,4-5,8H2,1-3H3,(H,20,22)
InChIKeyQHYLCGJBFBEPJY-UHFFFAOYSA-N
MW338.81 g/mol
LogP4.92
Rot. Bonds5

About butyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate

butyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate (PubChem CID 118893547) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is butyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate
PubChem CID118893547
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC Namebutyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate
SMILESCCCCOC(=O)NC(C)c1cc2c(F)ccc(C)c2nc1Cl
InChIInChI=1S/C17H20ClFN2O2/c1-4-5-8-23-17(22)20-11(3)12-9-13-14(19)7-6-10(2)15(13)21-16(12)18/h6-7,9,11H,4-5,8H2,1-3H3,(H,20,22)
InChIKeyQHYLCGJBFBEPJY-UHFFFAOYSA-N
XLogP4.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate?
The IUPAC name of butyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate (CID 118893547) is butyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate.
What is the SMILES notation for butyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate?
The canonical SMILES for butyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate is CCCCOC(=O)NC(C)c1cc2c(F)ccc(C)c2nc1Cl.
What is the InChIKey of butyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate?
The InChIKey is QHYLCGJBFBEPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c1-4-5-8-23-17(22)20-11(3)12-9-13-14(19)7-6-10(2)15(13)21-16(12)18/h6-7,9,11H,4-5,8H2,1-3H3,(H,20,22).
What are the key properties of butyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate?
butyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate has a molecular weight of 338.81 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate is sourced from PubChem (CID 118893547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).