2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate

C18H22ClNO3 — CID 140972569

IUPAC2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate
SMILESCCCCC(C)COC(=O)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C18H22ClNO3/c1-3-4-6-13(2)11-23-17(21)12-22-16-9-8-15(19)14-7-5-10-20-18(14)16/h5,7-10,13H,3-4,6,11-12H2,1-2H3
InChIKeyGTTCTOVHTPKQNQ-UHFFFAOYSA-N
MW335.83 g/mol
LogP4.64
Rot. Bonds8

About 2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate

2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate (PubChem CID 140972569) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate.

Molecular Properties

Compound Name2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate
PubChem CID140972569
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate
SMILESCCCCC(C)COC(=O)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C18H22ClNO3/c1-3-4-6-13(2)11-23-17(21)12-22-16-9-8-15(19)14-7-5-10-20-18(14)16/h5,7-10,13H,3-4,6,11-12H2,1-2H3
InChIKeyGTTCTOVHTPKQNQ-UHFFFAOYSA-N
XLogP4.64
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate?
The IUPAC name of 2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate (CID 140972569) is 2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate.
What is the SMILES notation for 2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate?
The canonical SMILES for 2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate is CCCCC(C)COC(=O)COc1ccc(Cl)c2cccnc12.
What is the InChIKey of 2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate?
The InChIKey is GTTCTOVHTPKQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-3-4-6-13(2)11-23-17(21)12-22-16-9-8-15(19)14-7-5-10-20-18(14)16/h5,7-10,13H,3-4,6,11-12H2,1-2H3.
What are the key properties of 2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate?
2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate has a molecular weight of 335.83 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate is sourced from PubChem (CID 140972569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).