dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate

C18H17NO6 — CID 102406665

IUPACdimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate
SMILESCCN1c2c(c(=O)oc3ccccc23)C=C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C18H17NO6/c1-4-19-14-10-7-5-6-8-13(10)25-17(21)11(14)9-12(16(20)23-2)15(19)18(22)24-3/h5-9,15H,4H2,1-3H3
InChIKeyAXBHQZUAHLVACP-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.73
Rot. Bonds3

About dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate

dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate (PubChem CID 102406665) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate
PubChem CID102406665
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Namedimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate
SMILESCCN1c2c(c(=O)oc3ccccc23)C=C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C18H17NO6/c1-4-19-14-10-7-5-6-8-13(10)25-17(21)11(14)9-12(16(20)23-2)15(19)18(22)24-3/h5-9,15H,4H2,1-3H3
InChIKeyAXBHQZUAHLVACP-UHFFFAOYSA-N
XLogP1.73
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-oxo-1,2-dihydrochromeno[4,3-b]pyridine-2,3-dicarboxylate
CID 102406664
dimethyl 8-amino-6-oxothiepino[2,3-c]chromene-9,10-dicarboxylate
CID 102383188
methyl (2R,3R)-4-oxo-2-phenyl-2,3-dihydrofuro[3,2-c]chromene-3-carboxylate
CID 10782063
methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037790
methyl 9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039945
2-(4-methoxy-2-oxochromen-3-yl)acetic acid
CID 90279946
methyl 3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972986
methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037847
methyl (4R,4aS,5R,12cS)-1-benzyl-2-methyl-7-oxo-4,5-diphenyl-4a,5,6,12c-tetrahydro-4H-chromeno[3,4-h][1,6]naphthyridine-3-carboxylate
CID 134844137
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54690322
ethyl (2R,3R)-4-oxo-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544446
methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97045972

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate (CID 102406665) is dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate is CCN1c2c(c(=O)oc3ccccc23)C=C(C(=O)OC)C1C(=O)OC.
What is the InChIKey of dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate?
The InChIKey is AXBHQZUAHLVACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-4-19-14-10-7-5-6-8-13(10)25-17(21)11(14)9-12(16(20)23-2)15(19)18(22)24-3/h5-9,15H,4H2,1-3H3.
What are the key properties of dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate?
dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate has a molecular weight of 343.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-ethyl-5-oxo-2H-chromeno[4,3-b]pyridine-2,3-dicarboxylate is sourced from PubChem (CID 102406665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).