ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate

C17H18ClNO3 — CID 142191918

IUPACethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Oc2cc(Cl)nc3cc(C)ccc23)CCC1
InChIInChI=1S/C17H18ClNO3/c1-3-21-16(20)17(7-4-8-17)22-14-10-15(18)19-13-9-11(2)5-6-12(13)14/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyOPVLLXNUIDAURB-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.06
Rot. Bonds4

About ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate

ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate (PubChem CID 142191918) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate
PubChem CID142191918
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Nameethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Oc2cc(Cl)nc3cc(C)ccc23)CCC1
InChIInChI=1S/C17H18ClNO3/c1-3-21-16(20)17(7-4-8-17)22-14-10-15(18)19-13-9-11(2)5-6-12(13)14/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyOPVLLXNUIDAURB-UHFFFAOYSA-N
XLogP4.06
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate (CID 142191918) is ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate is CCOC(=O)C1(Oc2cc(Cl)nc3cc(C)ccc23)CCC1.
What is the InChIKey of ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate?
The InChIKey is OPVLLXNUIDAURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-3-21-16(20)17(7-4-8-17)22-14-10-15(18)19-13-9-11(2)5-6-12(13)14/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate?
ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate has a molecular weight of 319.79 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate is sourced from PubChem (CID 142191918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).