[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate

C20H14Cl2FN3O6 — CID 2667528

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
SMILESCc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)c2n1
InChIInChI=1S/C20H14Cl2FN3O6/c1-10-2-4-12-13(21)7-14(22)20(19(12)24-10)32-9-18(28)31-8-17(27)25-16-6-11(26(29)30)3-5-15(16)23/h2-7H,8-9H2,1H3,(H,25,27)
InChIKeyLKQDKSJUAVLNGB-UHFFFAOYSA-N
MW482.25 g/mol
LogP4.46
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate (PubChem CID 2667528) has the molecular formula C20H14Cl2FN3O6 and a molecular weight of 482.25 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
PubChem CID2667528
Molecular FormulaC20H14Cl2FN3O6
Molecular Weight482.25 g/mol
Exact Mass481.02
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
SMILESCc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)c2n1
InChIInChI=1S/C20H14Cl2FN3O6/c1-10-2-4-12-13(21)7-14(22)20(19(12)24-10)32-9-18(28)31-8-17(27)25-16-6-11(26(29)30)3-5-15(16)23/h2-7H,8-9H2,1H3,(H,25,27)
InChIKeyLKQDKSJUAVLNGB-UHFFFAOYSA-N
XLogP4.46
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.25
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528096
[2-(2-cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
CID 16544235
[2-(methylamino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
CID 4595999
(2-anilino-2-oxoethyl) 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
CID 2667497
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842444
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 2583307
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2601605
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499754
2-(5,7-dichloro-2-methylquinolin-8-yl)oxy-N-(4,6-dimethylpyrimidin-2-yl)acetamide
CID 23878377
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate (CID 2667528) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate is Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)c2n1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?
The InChIKey is LKQDKSJUAVLNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN3O6/c1-10-2-4-12-13(21)7-14(22)20(19(12)24-10)32-9-18(28)31-8-17(27)25-16-6-11(26(29)30)3-5-15(16)23/h2-7H,8-9H2,1H3,(H,25,27).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate has a molecular weight of 482.25 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate is sourced from PubChem (CID 2667528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).