ethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate

C20H27NO4 — CID 54676300

IUPACethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate
SMILESCCCCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21
InChIInChI=1S/C20H27NO4/c1-3-5-6-7-8-11-14-21-16-13-10-9-12-15(16)18(22)17(19(21)23)20(24)25-4-2/h9-10,12-13,22H,3-8,11,14H2,1-2H3
InChIKeyMZCFJFYZKVHMAH-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.24
Rot. Bonds9

About ethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate

ethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate (PubChem CID 54676300) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate
PubChem CID54676300
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate
SMILESCCCCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21
InChIInChI=1S/C20H27NO4/c1-3-5-6-7-8-11-14-21-16-13-10-9-12-15(16)18(22)17(19(21)23)20(24)25-4-2/h9-10,12-13,22H,3-8,11,14H2,1-2H3
InChIKeyMZCFJFYZKVHMAH-UHFFFAOYSA-N
XLogP4.24
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate (CID 54676300) is ethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate is CCCCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21.
What is the InChIKey of ethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate?
The InChIKey is MZCFJFYZKVHMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-5-6-7-8-11-14-21-16-13-10-9-12-15(16)18(22)17(19(21)23)20(24)25-4-2/h9-10,12-13,22H,3-8,11,14H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate?
ethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-octyl-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 54676300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).