6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid

C19H23ClN2O7 — CID 53376795

IUPAC6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(NCCOCCOCCC(=O)O)c(Cl)cc21
InChIInChI=1S/C19H23ClN2O7/c1-2-22-11-13(19(26)27)18(25)12-9-15(14(20)10-16(12)22)21-4-6-29-8-7-28-5-3-17(23)24/h9-11,21H,2-8H2,1H3,(H,23,24)(H,26,27)
InChIKeyXBTYDQUZNUSQQO-UHFFFAOYSA-N
MW426.85 g/mol
LogP2.29
Rot. Bonds12

About 6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid

6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 53376795) has the molecular formula C19H23ClN2O7 and a molecular weight of 426.85 g/mol. Its IUPAC name is 6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
PubChem CID53376795
Molecular FormulaC19H23ClN2O7
Molecular Weight426.85 g/mol
Exact Mass426.12
IUPAC Name6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(NCCOCCOCCC(=O)O)c(Cl)cc21
InChIInChI=1S/C19H23ClN2O7/c1-2-22-11-13(19(26)27)18(25)12-9-15(14(20)10-16(12)22)21-4-6-29-8-7-28-5-3-17(23)24/h9-11,21H,2-8H2,1H3,(H,23,24)(H,26,27)
InChIKeyXBTYDQUZNUSQQO-UHFFFAOYSA-N
XLogP2.29
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-chloro-1-ethyl-6-[2-[2-(2-isocyanoethoxy)ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 59821957
7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 59822007
6-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 143325334
7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 53376047
7-chloro-6-[2-(2-cyanoethoxy)ethylamino]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 53376683
2-(2-aminoethoxy)ethanol;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 158247032
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
6-chloro-1-ethyl-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 12944899
1-ethyl-6-fluoro-4-oxo-7-[2-(2-oxoethylamino)ethylamino]quinoline-3-carboxylic acid
CID 170455415
6-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 59819428
1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid
CID 59864149
2-[(3-carboxy-7-chloro-1-cyclopropyl-4-oxoquinolin-6-yl)amino]ethylazanium chloride
CID 66524263

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 53376795) is 6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(NCCOCCOCCC(=O)O)c(Cl)cc21.
What is the InChIKey of 6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XBTYDQUZNUSQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O7/c1-2-22-11-13(19(26)27)18(25)12-9-15(14(20)10-16(12)22)21-4-6-29-8-7-28-5-3-17(23)24/h9-11,21H,2-8H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid?
6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 426.85 g/mol, XLogP of 2.29, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 53376795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).