ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate

C20H19F2N3O6 — CID 38564020

IUPACethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19F2N3O6/c1-3-24(11-17(26)23-18-15(21)6-5-7-16(18)22)19(27)12-8-13(20(28)31-4-2)10-14(9-12)25(29)30/h5-10H,3-4,11H2,1-2H3,(H,23,26)
InChIKeyFOCIZSBOAJVBHC-UHFFFAOYSA-N
MW435.38 g/mol
LogP3.15
Rot. Bonds8

About ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate

ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate (PubChem CID 38564020) has the molecular formula C20H19F2N3O6 and a molecular weight of 435.38 g/mol. Its IUPAC name is ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
PubChem CID38564020
Molecular FormulaC20H19F2N3O6
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Nameethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19F2N3O6/c1-3-24(11-17(26)23-18-15(21)6-5-7-16(18)22)19(27)12-8-13(20(28)31-4-2)10-14(9-12)25(29)30/h5-10H,3-4,11H2,1-2H3,(H,23,26)
InChIKeyFOCIZSBOAJVBHC-UHFFFAOYSA-N
XLogP3.15
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 25313437
ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate
CID 38681937
2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 7927462
N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 24982594
ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 33286260
N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 38563756
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-3-(methoxymethyl)benzamide
CID 38369967
ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate
CID 18190788
methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate
CID 27773093
3-amino-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylpropanamide
CID 119266607
ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 9438488
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 9094852

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate (CID 38564020) is ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate?
The InChIKey is FOCIZSBOAJVBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O6/c1-3-24(11-17(26)23-18-15(21)6-5-7-16(18)22)19(27)12-8-13(20(28)31-4-2)10-14(9-12)25(29)30/h5-10H,3-4,11H2,1-2H3,(H,23,26).
What are the key properties of ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 435.38 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 38564020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).