diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate

C19H22ClNO6 — CID 66597042

IUPACdiethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate
SMILESCCOC(=O)C(Cl)(C(=O)OCC)C(C)c1ccc(OC)c2[nH]c(=O)ccc12
InChIInChI=1S/C19H22ClNO6/c1-5-26-17(23)19(20,18(24)27-6-2)11(3)12-7-9-14(25-4)16-13(12)8-10-15(22)21-16/h7-11H,5-6H2,1-4H3,(H,21,22)
InChIKeyDHFIKOJMGYADRZ-UHFFFAOYSA-N
MW395.84 g/mol
LogP2.74
Rot. Bonds7

About diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate

diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate (PubChem CID 66597042) has the molecular formula C19H22ClNO6 and a molecular weight of 395.84 g/mol. Its IUPAC name is diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate
PubChem CID66597042
Molecular FormulaC19H22ClNO6
Molecular Weight395.84 g/mol
Exact Mass395.11
IUPAC Namediethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate
SMILESCCOC(=O)C(Cl)(C(=O)OCC)C(C)c1ccc(OC)c2[nH]c(=O)ccc12
InChIInChI=1S/C19H22ClNO6/c1-5-26-17(23)19(20,18(24)27-6-2)11(3)12-7-9-14(25-4)16-13(12)8-10-15(22)21-16/h7-11H,5-6H2,1-4H3,(H,21,22)
InChIKeyDHFIKOJMGYADRZ-UHFFFAOYSA-N
XLogP2.74
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate (CID 66597042) is diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate is CCOC(=O)C(Cl)(C(=O)OCC)C(C)c1ccc(OC)c2[nH]c(=O)ccc12.
What is the InChIKey of diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate?
The InChIKey is DHFIKOJMGYADRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO6/c1-5-26-17(23)19(20,18(24)27-6-2)11(3)12-7-9-14(25-4)16-13(12)8-10-15(22)21-16/h7-11H,5-6H2,1-4H3,(H,21,22).
What are the key properties of diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate?
diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate has a molecular weight of 395.84 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate is sourced from PubChem (CID 66597042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).