diethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate

C21H27NO6 — CID 69370991

IUPACdiethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate
SMILESCCOC(=O)C(CCCc1c(C)cc(OC)c2[nH]c(=O)ccc12)C(=O)OCC
InChIInChI=1S/C21H27NO6/c1-5-27-20(24)16(21(25)28-6-2)9-7-8-14-13(3)12-17(26-4)19-15(14)10-11-18(23)22-19/h10-12,16H,5-9H2,1-4H3,(H,22,23)
InChIKeyDUWAITHPROCWPB-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.91
Rot. Bonds9

About diethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate

diethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate (PubChem CID 69370991) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is diethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate
PubChem CID69370991
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namediethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate
SMILESCCOC(=O)C(CCCc1c(C)cc(OC)c2[nH]c(=O)ccc12)C(=O)OCC
InChIInChI=1S/C21H27NO6/c1-5-27-20(24)16(21(25)28-6-2)9-7-8-14-13(3)12-17(26-4)19-15(14)10-11-18(23)22-19/h10-12,16H,5-9H2,1-4H3,(H,22,23)
InChIKeyDUWAITHPROCWPB-UHFFFAOYSA-N
XLogP2.91
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate?
The IUPAC name of diethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate (CID 69370991) is diethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate?
The canonical SMILES for diethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate is CCOC(=O)C(CCCc1c(C)cc(OC)c2[nH]c(=O)ccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate?
The InChIKey is DUWAITHPROCWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-5-27-20(24)16(21(25)28-6-2)9-7-8-14-13(3)12-17(26-4)19-15(14)10-11-18(23)22-19/h10-12,16H,5-9H2,1-4H3,(H,22,23).
What are the key properties of diethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate?
diethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate has a molecular weight of 389.45 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(8-methoxy-6-methyl-2-oxo-1H-quinolin-5-yl)propyl]propanedioate is sourced from PubChem (CID 69370991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).