1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid

C17H21NO5 — CID 59864149

IUPAC1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(CCCOCCO)ccc21
InChIInChI=1S/C17H21NO5/c1-2-18-11-14(17(21)22)16(20)13-10-12(5-6-15(13)18)4-3-8-23-9-7-19/h5-6,10-11,19H,2-4,7-9H2,1H3,(H,21,22)
InChIKeyCBPUFXDKTVAWFG-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.66
Rot. Bonds8

About 1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59864149) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID59864149
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(CCCOCCO)ccc21
InChIInChI=1S/C17H21NO5/c1-2-18-11-14(17(21)22)16(20)13-10-12(5-6-15(13)18)4-3-8-23-9-7-19/h5-6,10-11,19H,2-4,7-9H2,1H3,(H,21,22)
InChIKeyCBPUFXDKTVAWFG-UHFFFAOYSA-N
XLogP1.66
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
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 1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid (CID 59864149) is 1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(CCCOCCO)ccc21.
What is the InChIKey of 1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CBPUFXDKTVAWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-2-18-11-14(17(21)22)16(20)13-10-12(5-6-15(13)18)4-3-8-23-9-7-19/h5-6,10-11,19H,2-4,7-9H2,1H3,(H,21,22).
What are the key properties of 1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59864149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).