[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate

C21H22F2N2O5 — CID 8625609

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C21H22F2N2O5/c1-13(2)11-29-16-5-3-4-14(8-16)21(28)30-12-20(27)24-10-19(26)25-15-6-7-17(22)18(23)9-15/h3-9,13H,10-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyBWSXTTNTNWWUNS-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.91
Rot. Bonds9

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate (PubChem CID 8625609) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate
PubChem CID8625609
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C21H22F2N2O5/c1-13(2)11-29-16-5-3-4-14(8-16)21(28)30-12-20(27)24-10-19(26)25-15-6-7-17(22)18(23)9-15/h3-9,13H,10-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyBWSXTTNTNWWUNS-UHFFFAOYSA-N
XLogP2.91
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 9019884
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290660
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644435
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(2-methylpropoxy)benzoate
CID 46806226
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346635
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007151
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-bromopyrazol-1-yl)benzoate
CID 47084987
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196545
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
CID 55401009
[2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680545
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate
CID 29318472
2-(3-chloro-4-fluoroanilino)-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54819041

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate (CID 8625609) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate is CC(C)COc1cccc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)c1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate?
The InChIKey is BWSXTTNTNWWUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c1-13(2)11-29-16-5-3-4-14(8-16)21(28)30-12-20(27)24-10-19(26)25-15-6-7-17(22)18(23)9-15/h3-9,13H,10-12H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate has a molecular weight of 420.41 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 8625609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).