8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid

C58H60N4O14 — CID 88712708

IUPAC8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid
SMILESCCCCCCOc1cc(C(=O)O)nc2c(OCCCOc3cccc4c(OCCCCCC)cc(C(=O)O)nc34)cccc12.O=C(O)c1ccc2cccc(OCCCOc3cccc4ccc(C(=O)O)nc34)c2n1
InChIInChI=1S/C35H42N2O8.C23H18N2O6/c1-3-5-7-9-18-44-30-22-26(34(38)39)36-32-24(30)14-11-16-28(32)42-20-13-21-43-29-17-12-15-25-31(45-19-10-8-6-4-2)23-27(35(40)41)37-33(25)29;26-22(27)16-10-8-14-4-1-6-18(20(14)24-16)30-12-3-13-31-19-7-2-5-15-9-11-17(23(28)29)25-21(15)19/h11-12,14-17,22-23H,3-10,13,18-21H2,1-2H3,(H,38,39)(H,40,41);1-2,4-11H,3,12-13H2,(H,26,27)(H,28,29)
InChIKeyOIPMGPMGLWSYKI-UHFFFAOYSA-N
MW1037.13 g/mol
LogP11.97
Rot. Bonds28

About 8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid

8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid (PubChem CID 88712708) has the molecular formula C58H60N4O14 and a molecular weight of 1037.13 g/mol. Its IUPAC name is 8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid
PubChem CID88712708
Molecular FormulaC58H60N4O14
Molecular Weight1037.13 g/mol
Exact Mass1036.41
IUPAC Name8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid
SMILESCCCCCCOc1cc(C(=O)O)nc2c(OCCCOc3cccc4c(OCCCCCC)cc(C(=O)O)nc34)cccc12.O=C(O)c1ccc2cccc(OCCCOc3cccc4ccc(C(=O)O)nc34)c2n1
InChIInChI=1S/C35H42N2O8.C23H18N2O6/c1-3-5-7-9-18-44-30-22-26(34(38)39)36-32-24(30)14-11-16-28(32)42-20-13-21-43-29-17-12-15-25-31(45-19-10-8-6-4-2)23-27(35(40)41)37-33(25)29;26-22(27)16-10-8-14-4-1-6-18(20(14)24-16)30-12-3-13-31-19-7-2-5-15-9-11-17(23(28)29)25-21(15)19/h11-12,14-17,22-23H,3-10,13,18-21H2,1-2H3,(H,38,39)(H,40,41);1-2,4-11H,3,12-13H2,(H,26,27)(H,28,29)
InChIKeyOIPMGPMGLWSYKI-UHFFFAOYSA-N
XLogP11.97
TPSA256.14 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.13
LogP ≤ 511.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid?
The IUPAC name of 8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid (CID 88712708) is 8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid.
What is the SMILES notation for 8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid?
The canonical SMILES for 8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid is CCCCCCOc1cc(C(=O)O)nc2c(OCCCOc3cccc4c(OCCCCCC)cc(C(=O)O)nc34)cccc12.O=C(O)c1ccc2cccc(OCCCOc3cccc4ccc(C(=O)O)nc34)c2n1.
What is the InChIKey of 8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid?
The InChIKey is OIPMGPMGLWSYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O8.C23H18N2O6/c1-3-5-7-9-18-44-30-22-26(34(38)39)36-32-24(30)14-11-16-28(32)42-20-13-21-43-29-17-12-15-25-31(45-19-10-8-6-4-2)23-27(35(40)41)37-33(25)29;26-22(27)16-10-8-14-4-1-6-18(20(14)24-16)30-12-3-13-31-19-7-2-5-15-9-11-17(23(28)29)25-21(15)19/h11-12,14-17,22-23H,3-10,13,18-21H2,1-2H3,(H,38,39)(H,40,41);1-2,4-11H,3,12-13H2,(H,26,27)(H,28,29).
What are the key properties of 8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid?
8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid has a molecular weight of 1037.13 g/mol, XLogP of 11.97, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-carboxy-4-hexoxyquinolin-8-yl)oxypropoxy]-4-hexoxyquinoline-2-carboxylic acid;8-[3-(2-carboxyquinolin-8-yl)oxypropoxy]quinoline-2-carboxylic acid is sourced from PubChem (CID 88712708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).