ethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate

C17H17NO5 — CID 78145820

IUPACethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C=C2C(=O)CC(c3ccc(C)o3)CC2=NC1=O
InChIInChI=1S/C17H17NO5/c1-3-22-17(21)12-8-11-13(18-16(12)20)6-10(7-14(11)19)15-5-4-9(2)23-15/h4-5,8,10,12H,3,6-7H2,1-2H3
InChIKeyHJZHTEJFZNFCGC-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.12
Rot. Bonds3

About ethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate

ethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 78145820) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is ethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID78145820
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Nameethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C=C2C(=O)CC(c3ccc(C)o3)CC2=NC1=O
InChIInChI=1S/C17H17NO5/c1-3-22-17(21)12-8-11-13(18-16(12)20)6-10(7-14(11)19)15-5-4-9(2)23-15/h4-5,8,10,12H,3,6-7H2,1-2H3
InChIKeyHJZHTEJFZNFCGC-UHFFFAOYSA-N
XLogP2.12
TPSA85.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate (CID 78145820) is ethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1C=C2C(=O)CC(c3ccc(C)o3)CC2=NC1=O.
What is the InChIKey of ethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is HJZHTEJFZNFCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-3-22-17(21)12-8-11-13(18-16(12)20)6-10(7-14(11)19)15-5-4-9(2)23-15/h4-5,8,10,12H,3,6-7H2,1-2H3.
What are the key properties of ethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate?
ethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(5-methylfuran-2-yl)-2,5-dioxo-3,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 78145820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).