bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate

C47H48N4O8 — CID 67785783

IUPACbis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate
SMILESCCCC(=O)c1cnc2c(OCCOC(=O)CC(=O)OCCOc3cccc4c(Nc5ccccc5C)c(C(=O)CCC)cnc34)cccc2c1Nc1ccccc1C
InChIInChI=1S/C47H48N4O8/c1-5-13-38(52)34-28-48-46-32(44(34)50-36-19-9-7-15-30(36)3)17-11-21-40(46)56-23-25-58-42(54)27-43(55)59-26-24-57-41-22-12-18-33-45(51-37-20-10-8-16-31(37)4)35(29-49-47(33)41)39(53)14-6-2/h7-12,15-22,28-29H,5-6,13-14,23-27H2,1-4H3,(H,48,50)(H,49,51)
InChIKeyATURBFQWJUNRDU-UHFFFAOYSA-N
MW796.92 g/mol
LogP9.79
Rot. Bonds20

About bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate

bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate (PubChem CID 67785783) has the molecular formula C47H48N4O8 and a molecular weight of 796.92 g/mol. Its IUPAC name is bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate.

Molecular Properties

Compound Namebis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate
PubChem CID67785783
Molecular FormulaC47H48N4O8
Molecular Weight796.92 g/mol
Exact Mass796.35
IUPAC Namebis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate
SMILESCCCC(=O)c1cnc2c(OCCOC(=O)CC(=O)OCCOc3cccc4c(Nc5ccccc5C)c(C(=O)CCC)cnc34)cccc2c1Nc1ccccc1C
InChIInChI=1S/C47H48N4O8/c1-5-13-38(52)34-28-48-46-32(44(34)50-36-19-9-7-15-30(36)3)17-11-21-40(46)56-23-25-58-42(54)27-43(55)59-26-24-57-41-22-12-18-33-45(51-37-20-10-8-16-31(37)4)35(29-49-47(33)41)39(53)14-6-2/h7-12,15-22,28-29H,5-6,13-14,23-27H2,1-4H3,(H,48,50)(H,49,51)
InChIKeyATURBFQWJUNRDU-UHFFFAOYSA-N
XLogP9.79
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.92
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate
CID 154825435
1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 142628369
ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate
CID 10253105
1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one
CID 54548203
1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
CID 10246288
1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54279424
1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10090049
1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one
CID 10387749
ethyl 8-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 13038439
1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54074446
1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10405610

Frequently Asked Questions

What is the IUPAC name of bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate?
The IUPAC name of bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate (CID 67785783) is bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate.
What is the SMILES notation for bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate?
The canonical SMILES for bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate is CCCC(=O)c1cnc2c(OCCOC(=O)CC(=O)OCCOc3cccc4c(Nc5ccccc5C)c(C(=O)CCC)cnc34)cccc2c1Nc1ccccc1C.
What is the InChIKey of bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate?
The InChIKey is ATURBFQWJUNRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N4O8/c1-5-13-38(52)34-28-48-46-32(44(34)50-36-19-9-7-15-30(36)3)17-11-21-40(46)56-23-25-58-42(54)27-43(55)59-26-24-57-41-22-12-18-33-45(51-37-20-10-8-16-31(37)4)35(29-49-47(33)41)39(53)14-6-2/h7-12,15-22,28-29H,5-6,13-14,23-27H2,1-4H3,(H,48,50)(H,49,51).
What are the key properties of bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate?
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate has a molecular weight of 796.92 g/mol, XLogP of 9.79, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate is sourced from PubChem (CID 67785783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).