[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate

C24H20ClFN2O6 — CID 16539004

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3F)cc2)c1
InChIInChI=1S/C24H20ClFN2O6/c1-32-19-4-2-3-17(12-19)27-22(29)13-33-18-8-5-15(6-9-18)24(31)34-14-23(30)28-21-10-7-16(25)11-20(21)26/h2-12H,13-14H2,1H3,(H,27,29)(H,28,30)
InChIKeyOWLUIPKDBIOULF-UHFFFAOYSA-N
MW486.88 g/mol
LogP4.30
Rot. Bonds9

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate (PubChem CID 16539004) has the molecular formula C24H20ClFN2O6 and a molecular weight of 486.88 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
PubChem CID16539004
Molecular FormulaC24H20ClFN2O6
Molecular Weight486.88 g/mol
Exact Mass486.10
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3F)cc2)c1
InChIInChI=1S/C24H20ClFN2O6/c1-32-19-4-2-3-17(12-19)27-22(29)13-33-18-8-5-15(6-9-18)24(31)34-14-23(30)28-21-10-7-16(25)11-20(21)26/h2-12H,13-14H2,1H3,(H,27,29)(H,28,30)
InChIKeyOWLUIPKDBIOULF-UHFFFAOYSA-N
XLogP4.30
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.88
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538970
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 55319130
[2-(2-tert-butylanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 42967141
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538998
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 29169567
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3643580
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
2-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenoxy]-N-(3-methoxyphenyl)acetamide
CID 55343241
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538978
(2-benzamido-2-oxoethyl) 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538923
2-(3-chloro-4-fluorophenoxy)-N-(3-methoxyphenyl)acetamide
CID 7751222
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9166865

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate (CID 16539004) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate is COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3F)cc2)c1.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The InChIKey is OWLUIPKDBIOULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O6/c1-32-19-4-2-3-17(12-19)27-22(29)13-33-18-8-5-15(6-9-18)24(31)34-14-23(30)28-21-10-7-16(25)11-20(21)26/h2-12H,13-14H2,1H3,(H,27,29)(H,28,30).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate has a molecular weight of 486.88 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 16539004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).