[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate

C20H20F2N2O5 — CID 55401009

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H20F2N2O5/c1-12-3-6-15(7-4-12)29-13(2)20(27)28-11-19(26)23-10-18(25)24-14-5-8-16(21)17(22)9-14/h3-9,13H,10-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyMGIRHNRSNWUPSA-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.34
Rot. Bonds8

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate (PubChem CID 55401009) has the molecular formula C20H20F2N2O5 and a molecular weight of 406.39 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
PubChem CID55401009
Molecular FormulaC20H20F2N2O5
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H20F2N2O5/c1-12-3-6-15(7-4-12)29-13(2)20(27)28-11-19(26)23-10-18(25)24-14-5-8-16(21)17(22)9-14/h3-9,13H,10-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyMGIRHNRSNWUPSA-UHFFFAOYSA-N
XLogP2.34
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate with MolForge

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Related Compounds

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-ethoxyacetate
CID 9289649
[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] (2R)-2-hydroxy-2-phenylacetate
CID 9007632
[2-(3-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867150
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 9229414
N-(3,4-difluorophenyl)-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]acetamide
CID 7930227
[2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872964
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868039
[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] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 9011002
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644435
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 39968538

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate (CID 55401009) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate is Cc1ccc(OC(C)C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate?
The InChIKey is MGIRHNRSNWUPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O5/c1-12-3-6-15(7-4-12)29-13(2)20(27)28-11-19(26)23-10-18(25)24-14-5-8-16(21)17(22)9-14/h3-9,13H,10-11H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate has a molecular weight of 406.39 g/mol, XLogP of 2.34, 8 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] 2-(4-methylphenoxy)propanoate is sourced from PubChem (CID 55401009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).