[2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate

C23H22N2O5 — CID 7812667

IUPAC[2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C23H22N2O5/c1-2-3-14-29-22(27)17-8-11-18(12-9-17)24-21(26)15-30-23(28)20-13-10-16-6-4-5-7-19(16)25-20/h4-13H,2-3,14-15H2,1H3,(H,24,26)
InChIKeyUPFZBRWYCJWAOY-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.99
Rot. Bonds8

About [2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate

[2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 7812667) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate
PubChem CID7812667
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C23H22N2O5/c1-2-3-14-29-22(27)17-8-11-18(12-9-17)24-21(26)15-30-23(28)20-13-10-16-6-4-5-7-19(16)25-20/h4-13H,2-3,14-15H2,1H3,(H,24,26)
InChIKeyUPFZBRWYCJWAOY-UHFFFAOYSA-N
XLogP3.99
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2428739
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 2388111
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] quinoline-2-carboxylate
CID 3355066
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498078
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581542
butyl 4-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 7867111
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175455
[2-(3,4-difluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2466704
[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2631611
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 4226974
butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate
CID 74267716

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate (CID 7812667) is [2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of [2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is UPFZBRWYCJWAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-2-3-14-29-22(27)17-8-11-18(12-9-17)24-21(26)15-30-23(28)20-13-10-16-6-4-5-7-19(16)25-20/h4-13H,2-3,14-15H2,1H3,(H,24,26).
What are the key properties of [2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate?
[2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 7812667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).