ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate

C21H19NO7 — CID 71457002

IUPACethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc3c(c2)OCO3)[nH]c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H19NO7/c1-4-27-21(24)18-19(11-5-6-14-17(7-11)29-10-28-14)22-13-9-16(26-3)15(25-2)8-12(13)20(18)23/h5-9H,4,10H2,1-3H3,(H,22,23)
InChIKeyGKLHHDXHFCYBII-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.12
Rot. Bonds5

About ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate

ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 71457002) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
PubChem CID71457002
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Nameethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc3c(c2)OCO3)[nH]c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H19NO7/c1-4-27-21(24)18-19(11-5-6-14-17(7-11)29-10-28-14)22-13-9-16(26-3)15(25-2)8-12(13)20(18)23/h5-9H,4,10H2,1-3H3,(H,22,23)
InChIKeyGKLHHDXHFCYBII-UHFFFAOYSA-N
XLogP3.12
TPSA96.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337
ethyl 2-[3-(2,6-dimethylphenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71460676
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 6-fluoro-2-(3-fluoro-5-methoxyphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71455209
ethyl 2-(3,4-dichlorophenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 46884108
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167
ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate
CID 24987281
ethyl 2-(4-tert-butylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 46884105
ethyl 5-(1,3-benzodioxol-5-yl)-7-phenyl-1H-cyclopenta[b]pyridine-6-carboxylate
CID 140970368
ethyl 7-methoxy-4-oxo-2-(3-propan-2-yloxyphenyl)-1H-quinoline-3-carboxylate
CID 71453508
ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate
CID 135201763
ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 59446803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate (CID 71457002) is ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2ccc3c(c2)OCO3)[nH]c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is GKLHHDXHFCYBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c1-4-27-21(24)18-19(11-5-6-14-17(7-11)29-10-28-14)22-13-9-16(26-3)15(25-2)8-12(13)20(18)23/h5-9H,4,10H2,1-3H3,(H,22,23).
What are the key properties of ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate?
ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 397.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 71457002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).