ethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate

C18H19NO6 — CID 54737980

IUPACethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate
SMILESCC#CCn1c(=O)c(C(=O)OCC)c(O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C18H19NO6/c1-5-7-8-19-12-10-14(24-4)13(23-3)9-11(12)16(20)15(17(19)21)18(22)25-6-2/h9-10,20H,6,8H2,1-4H3
InChIKeyGSQBYWTWHPHICM-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.92
Rot. Bonds5

About ethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate

ethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate (PubChem CID 54737980) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate
PubChem CID54737980
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Nameethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate
SMILESCC#CCn1c(=O)c(C(=O)OCC)c(O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C18H19NO6/c1-5-7-8-19-12-10-14(24-4)13(23-3)9-11(12)16(20)15(17(19)21)18(22)25-6-2/h9-10,20H,6,8H2,1-4H3
InChIKeyGSQBYWTWHPHICM-UHFFFAOYSA-N
XLogP1.92
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate (CID 54737980) is ethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate is CC#CCn1c(=O)c(C(=O)OCC)c(O)c2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate?
The InChIKey is GSQBYWTWHPHICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-5-7-8-19-12-10-14(24-4)13(23-3)9-11(12)16(20)15(17(19)21)18(22)25-6-2/h9-10,20H,6,8H2,1-4H3.
What are the key properties of ethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate?
ethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-but-2-ynyl-4-hydroxy-6,7-dimethoxy-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 54737980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).