[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

C27H22Cl2N2O6 — CID 2354817

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C27H22Cl2N2O6/c1-34-22-11-15(12-23(35-2)26(22)36-3)21-13-17(16-7-4-5-10-20(16)30-21)27(33)37-14-24(32)31-25-18(28)8-6-9-19(25)29/h4-13H,14H2,1-3H3,(H,31,32)
InChIKeyMKKMRSSRFVVBRL-UHFFFAOYSA-N
MW541.39 g/mol
LogP6.03
Rot. Bonds8

About [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 2354817) has the molecular formula C27H22Cl2N2O6 and a molecular weight of 541.39 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
PubChem CID2354817
Molecular FormulaC27H22Cl2N2O6
Molecular Weight541.39 g/mol
Exact Mass540.09
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C27H22Cl2N2O6/c1-34-22-11-15(12-23(35-2)26(22)36-3)21-13-17(16-7-4-5-10-20(16)30-21)27(33)37-14-24(32)31-25-18(28)8-6-9-19(25)29/h4-13H,14H2,1-3H3,(H,31,32)
InChIKeyMKKMRSSRFVVBRL-UHFFFAOYSA-N
XLogP6.03
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.39
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 35573461
[2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2353532
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3570786
2-methoxyethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 32773013
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23771017
naphthalen-1-ylmethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3310095
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2527059
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23932754
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 35832021
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 2463363
2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3916137

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (CID 2354817) is [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is COc1cc(-c2cc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is MKKMRSSRFVVBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O6/c1-34-22-11-15(12-23(35-2)26(22)36-3)21-13-17(16-7-4-5-10-20(16)30-21)27(33)37-14-24(32)31-25-18(28)8-6-9-19(25)29/h4-13H,14H2,1-3H3,(H,31,32).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 541.39 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2354817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).