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

C45H46N4O7 — CID 154825435

IUPACbis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate
SMILESCCCC(=O)c1cnc2c(OCCOC(=O)OCCOc3cccc4c(Nc5ccccc5C)c(C(=O)CCC)cnc34)cccc2c1Nc1ccccc1C
InChIInChI=1S/C45H46N4O7/c1-5-13-37(50)33-27-46-43-31(41(33)48-35-19-9-7-15-29(35)3)17-11-21-39(43)53-23-25-55-45(52)56-26-24-54-40-22-12-18-32-42(49-36-20-10-8-16-30(36)4)34(28-47-44(32)40)38(51)14-6-2/h7-12,15-22,27-28H,5-6,13-14,23-26H2,1-4H3,(H,46,48)(H,47,49)
InChIKeyNIGICCMEZYTYIH-UHFFFAOYSA-N
MW754.88 g/mol
LogP10.46
Rot. Bonds18

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

bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate (PubChem CID 154825435) has the molecular formula C45H46N4O7 and a molecular weight of 754.88 g/mol. Its IUPAC name is bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate.

Molecular Properties

Compound Namebis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate
PubChem CID154825435
Molecular FormulaC45H46N4O7
Molecular Weight754.88 g/mol
Exact Mass754.34
IUPAC Namebis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate
SMILESCCCC(=O)c1cnc2c(OCCOC(=O)OCCOc3cccc4c(Nc5ccccc5C)c(C(=O)CCC)cnc34)cccc2c1Nc1ccccc1C
InChIInChI=1S/C45H46N4O7/c1-5-13-37(50)33-27-46-43-31(41(33)48-35-19-9-7-15-29(35)3)17-11-21-39(43)53-23-25-55-45(52)56-26-24-54-40-22-12-18-32-42(49-36-20-10-8-16-30(36)4)34(28-47-44(32)40)38(51)14-6-2/h7-12,15-22,27-28H,5-6,13-14,23-26H2,1-4H3,(H,46,48)(H,47,49)
InChIKeyNIGICCMEZYTYIH-UHFFFAOYSA-N
XLogP10.46
TPSA137.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.88
LogP ≤ 510.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate
CID 67785783
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
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
ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate
CID 10253105
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] carbonate?
The IUPAC name of bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate (CID 154825435) is bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate.
What is the SMILES notation for bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate?
The canonical SMILES for bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate is CCCC(=O)c1cnc2c(OCCOC(=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] carbonate?
The InChIKey is NIGICCMEZYTYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N4O7/c1-5-13-37(50)33-27-46-43-31(41(33)48-35-19-9-7-15-29(35)3)17-11-21-39(43)53-23-25-55-45(52)56-26-24-54-40-22-12-18-32-42(49-36-20-10-8-16-30(36)4)34(28-47-44(32)40)38(51)14-6-2/h7-12,15-22,27-28H,5-6,13-14,23-26H2,1-4H3,(H,46,48)(H,47,49).
What are the key properties of bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate?
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate has a molecular weight of 754.88 g/mol, XLogP of 10.46, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate is sourced from PubChem (CID 154825435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).