6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid

C77H85Cl4FN6O30S — CID 158957281

IUPAC6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid
SMILESC=CC#N.N#CCCOCCOCCOc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1Cl.O=C(O)CCOCCOCCOc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1Cl.O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O.O=C(O)c1cn(C2CC2)c2cc(Cl)c(OCCOCCO)cc2c1=O.O=S(=O)(O)O.OCCOCCO
InChIInChI=1S/C20H21ClN2O6.C20H22ClNO8.C17H18ClNO6.C13H9ClFNO3.C4H10O3.C3H3N.H2O4S/c21-16-11-17-14(19(24)15(20(25)26)12-23(17)13-2-3-13)10-18(16)29-9-8-28-7-6-27-5-1-4-22;21-15-10-16-13(19(25)14(20(26)27)11-22(16)12-1-2-12)9-17(15)30-8-7-29-6-5-28-4-3-18(23)24;18-13-8-14-11(7-15(13)25-6-5-24-4-3-20)16(21)12(17(22)23)9-19(14)10-1-2-10;14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6;5-1-3-7-4-2-6;1-2-3-4;1-5(2,3)4/h10-13H,1-3,5-9H2,(H,25,26);9-12H,1-8H2,(H,23,24)(H,26,27);7-10,20H,1-6H2,(H,22,23);3-6H,1-2H2,(H,18,19);5-6H,1-4H2;2H,1H2;(H2,1,2,3,4)
InChIKeyXRGUCCBHEVFWMT-UHFFFAOYSA-N
MW1767.42 g/mol
LogP9.52
Rot. Bonds37

About 6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid

6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid (PubChem CID 158957281) has the molecular formula C77H85Cl4FN6O30S and a molecular weight of 1767.42 g/mol. Its IUPAC name is 6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid.

Molecular Properties

Compound Name6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid
PubChem CID158957281
Molecular FormulaC77H85Cl4FN6O30S
Molecular Weight1767.42 g/mol
Exact Mass1764.38
IUPAC Name6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid
SMILESC=CC#N.N#CCCOCCOCCOc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1Cl.O=C(O)CCOCCOCCOc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1Cl.O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O.O=C(O)c1cn(C2CC2)c2cc(Cl)c(OCCOCCO)cc2c1=O.O=S(=O)(O)O.OCCOCCO
InChIInChI=1S/C20H21ClN2O6.C20H22ClNO8.C17H18ClNO6.C13H9ClFNO3.C4H10O3.C3H3N.H2O4S/c21-16-11-17-14(19(24)15(20(25)26)12-23(17)13-2-3-13)10-18(16)29-9-8-28-7-6-27-5-1-4-22;21-15-10-16-13(19(25)14(20(26)27)11-22(16)12-1-2-12)9-17(15)30-8-7-29-6-5-28-4-3-18(23)24;18-13-8-14-11(7-15(13)25-6-5-24-4-3-20)16(21)12(17(22)23)9-19(14)10-1-2-10;14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6;5-1-3-7-4-2-6;1-2-3-4;1-5(2,3)4/h10-13H,1-3,5-9H2,(H,25,26);9-12H,1-8H2,(H,23,24)(H,26,27);7-10,20H,1-6H2,(H,22,23);3-6H,1-2H2,(H,18,19);5-6H,1-4H2;2H,1H2;(H2,1,2,3,4)
InChIKeyXRGUCCBHEVFWMT-UHFFFAOYSA-N
XLogP9.52
TPSA540.44 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds37
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001767.42
LogP ≤ 59.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-6-[2-(2-cyanoethoxy)ethylamino]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 53376683
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
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
7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 53376047
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
2-ethoxyethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 154631855
6-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethylamino]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 143325334
1-cyclopropyl-7-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 175055513
1-cyclopropyl-6-[(E)-3-(2-hydroxyethoxy)prop-1-enyl]-4-oxoquinoline-3-carboxylic acid
CID 59864145
6-chloro-1-cyclopropyl-4-oxo-7-(trifluoromethoxy)quinoline-3-carboxylic acid
CID 154631856
1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 90772389
7-amino-6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 70462339

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid?
The IUPAC name of 6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid (CID 158957281) is 6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid.
What is the SMILES notation for 6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid?
The canonical SMILES for 6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid is C=CC#N.N#CCCOCCOCCOc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1Cl.O=C(O)CCOCCOCCOc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1Cl.O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O.O=C(O)c1cn(C2CC2)c2cc(Cl)c(OCCOCCO)cc2c1=O.O=S(=O)(O)O.OCCOCCO.
What is the InChIKey of 6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid?
The InChIKey is XRGUCCBHEVFWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6.C20H22ClNO8.C17H18ClNO6.C13H9ClFNO3.C4H10O3.C3H3N.H2O4S/c21-16-11-17-14(19(24)15(20(25)26)12-23(17)13-2-3-13)10-18(16)29-9-8-28-7-6-27-5-1-4-22;21-15-10-16-13(19(25)14(20(26)27)11-22(16)12-1-2-12)9-17(15)30-8-7-29-6-5-28-4-3-18(23)24;18-13-8-14-11(7-15(13)25-6-5-24-4-3-20)16(21)12(17(22)23)9-19(14)10-1-2-10;14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6;5-1-3-7-4-2-6;1-2-3-4;1-5(2,3)4/h10-13H,1-3,5-9H2,(H,25,26);9-12H,1-8H2,(H,23,24)(H,26,27);7-10,20H,1-6H2,(H,22,23);3-6H,1-2H2,(H,18,19);5-6H,1-4H2;2H,1H2;(H2,1,2,3,4).
What are the key properties of 6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid?
6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid has a molecular weight of 1767.42 g/mol, XLogP of 9.52, 37 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-6-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethoxy]-4-oxoquinoline-3-carboxylic acid;2-(2-hydroxyethoxy)ethanol;prop-2-enenitrile;sulfuric acid is sourced from PubChem (CID 158957281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).