diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate

C18H23NO6 — CID 139788524

IUPACdiethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate
SMILESCCOC(=O)c1cc(C=CC(=O)OC(C)(C)C)cnc1C(=O)OCC
InChIInChI=1S/C18H23NO6/c1-6-23-16(21)13-10-12(8-9-14(20)25-18(3,4)5)11-19-15(13)17(22)24-7-2/h8-11H,6-7H2,1-5H3
InChIKeyWVYSUONTLVVPKC-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.79
Rot. Bonds6

About diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate

diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate (PubChem CID 139788524) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate
PubChem CID139788524
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namediethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate
SMILESCCOC(=O)c1cc(C=CC(=O)OC(C)(C)C)cnc1C(=O)OCC
InChIInChI=1S/C18H23NO6/c1-6-23-16(21)13-10-12(8-9-14(20)25-18(3,4)5)11-19-15(13)17(22)24-7-2/h8-11H,6-7H2,1-5H3
InChIKeyWVYSUONTLVVPKC-UHFFFAOYSA-N
XLogP2.79
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate (CID 139788524) is diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate is CCOC(=O)c1cc(C=CC(=O)OC(C)(C)C)cnc1C(=O)OCC.
What is the InChIKey of diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate?
The InChIKey is WVYSUONTLVVPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-6-23-16(21)13-10-12(8-9-14(20)25-18(3,4)5)11-19-15(13)17(22)24-7-2/h8-11H,6-7H2,1-5H3.
What are the key properties of diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate?
diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate has a molecular weight of 349.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate is sourced from PubChem (CID 139788524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).