[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate

C20H17ClN2O4 — CID 9009892

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C20H17ClN2O4/c1-2-26-14-9-7-13(8-10-14)22-19(24)12-27-20(25)16-11-18(21)23-17-6-4-3-5-15(16)17/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyQQOOXXBCRPUPCZ-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.08
Rot. Bonds6

About [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate

[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009892) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
PubChem CID9009892
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C20H17ClN2O4/c1-2-26-14-9-7-13(8-10-14)22-19(24)12-27-20(25)16-11-18(21)23-17-6-4-3-5-15(16)17/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyQQOOXXBCRPUPCZ-UHFFFAOYSA-N
XLogP4.08
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009930
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009424
[2-(4-methoxyanilino)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
CID 40763723
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17258500
2-phenoxyethyl 2-chloroquinoline-4-carboxylate
CID 9009317
[2-(4-ethoxyanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7277152
2-(4-chlorophenyl)-N-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 3128623
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23943565
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916256
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate
CID 9009387
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 23829632
N-(4-ethoxyphenyl)-2-(2-ethylquinazolin-4-yl)oxyacetamide
CID 46391636

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate (CID 9009892) is [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is QQOOXXBCRPUPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-2-26-14-9-7-13(8-10-14)22-19(24)12-27-20(25)16-11-18(21)23-17-6-4-3-5-15(16)17/h3-11H,2,12H2,1H3,(H,22,24).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).