methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H15F2NO5 — CID 17396893

IUPACmethyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C17H15F2NO5/c1-8-14(17(23)24-3)9(2)20-15(8)13(21)7-25-16(22)10-4-5-11(18)12(19)6-10/h4-6,20H,7H2,1-3H3
InChIKeyCLCWXYAZHOKYKF-UHFFFAOYSA-N
MW351.31 g/mol
LogP2.74
Rot. Bonds5

About methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 17396893) has the molecular formula C17H15F2NO5 and a molecular weight of 351.31 g/mol. Its IUPAC name is methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID17396893
Molecular FormulaC17H15F2NO5
Molecular Weight351.31 g/mol
Exact Mass351.09
IUPAC Namemethyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C17H15F2NO5/c1-8-14(17(23)24-3)9(2)20-15(8)13(21)7-25-16(22)10-4-5-11(18)12(19)6-10/h4-6,20H,7H2,1-3H3
InChIKeyCLCWXYAZHOKYKF-UHFFFAOYSA-N
XLogP2.74
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9115461
ethyl 5-[2-[3-(diethylsulfamoyl)-4-fluorobenzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16529906
4-O-methyl 2-O-[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46791287
2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 42983050
4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46791254
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 32932060
2-O-[2-(4-acetamidophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30115283
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2626814
ethyl 5-[2-(4-formylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3391488
ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2390574
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2699723

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 17396893) is methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(F)c(F)c2)c1C.
What is the InChIKey of methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is CLCWXYAZHOKYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO5/c1-8-14(17(23)24-3)9(2)20-15(8)13(21)7-25-16(22)10-4-5-11(18)12(19)6-10/h4-6,20H,7H2,1-3H3.
What are the key properties of methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 351.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17396893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).