[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate

C21H20F2N2O8 — CID 55311270

IUPAC[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C21H20F2N2O8/c1-11(26)24-15-9-17(31-3)16(30-2)8-14(15)20(29)32-10-18(27)25-19(28)12-4-6-13(7-5-12)33-21(22)23/h4-9,21H,10H2,1-3H3,(H,24,26)(H,25,27,28)
InChIKeyDNOOCMBIPSOMLF-UHFFFAOYSA-N
MW466.39 g/mol
LogP2.38
Rot. Bonds9

About [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate

[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate (PubChem CID 55311270) has the molecular formula C21H20F2N2O8 and a molecular weight of 466.39 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
PubChem CID55311270
Molecular FormulaC21H20F2N2O8
Molecular Weight466.39 g/mol
Exact Mass466.12
IUPAC Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C21H20F2N2O8/c1-11(26)24-15-9-17(31-3)16(30-2)8-14(15)20(29)32-10-18(27)25-19(28)12-4-6-13(7-5-12)33-21(22)23/h4-9,21H,10H2,1-3H3,(H,24,26)(H,25,27,28)
InChIKeyDNOOCMBIPSOMLF-UHFFFAOYSA-N
XLogP2.38
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate with MolForge

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Related Compounds

(2-benzamido-2-oxoethyl) 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42445765
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-methoxyacetate
CID 8018736
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790075
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 30327868
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 41279847
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570506
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2613656
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612428
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673348
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 41279748
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407382
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704846

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
The IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate (CID 55311270) is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
The canonical SMILES for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate is COc1cc(NC(C)=O)c(C(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)cc1OC.
What is the InChIKey of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
The InChIKey is DNOOCMBIPSOMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O8/c1-11(26)24-15-9-17(31-3)16(30-2)8-14(15)20(29)32-10-18(27)25-19(28)12-4-6-13(7-5-12)33-21(22)23/h4-9,21H,10H2,1-3H3,(H,24,26)(H,25,27,28).
What are the key properties of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate has a molecular weight of 466.39 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate is sourced from PubChem (CID 55311270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).