[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

C22H20F2N2O4 — CID 7274917

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C22H20F2N2O4/c1-14-3-4-15(2)26(14)18-9-5-16(6-10-18)21(28)29-13-20(27)25-17-7-11-19(12-8-17)30-22(23)24/h3-12,22H,13H2,1-2H3,(H,25,27)
InChIKeyLMSYPBWTQQZSOX-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.49
Rot. Bonds7

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7274917) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7274917
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C22H20F2N2O4/c1-14-3-4-15(2)26(14)18-9-5-16(6-10-18)21(28)29-13-20(27)25-17-7-11-19(12-8-17)30-22(23)24/h3-12,22H,13H2,1-2H3,(H,25,27)
InChIKeyLMSYPBWTQQZSOX-UHFFFAOYSA-N
XLogP4.49
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275137
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580671
[2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612551
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2613656
[2-(methylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569623
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120554
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30656702
ethyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 2677138
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2662988
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2399479
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712285
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512945

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 7274917) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is LMSYPBWTQQZSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-14-3-4-15(2)26(14)18-9-5-16(6-10-18)21(28)29-13-20(27)25-17-7-11-19(12-8-17)30-22(23)24/h3-12,22H,13H2,1-2H3,(H,25,27).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 414.41 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7274917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).