ethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C19H19F2NO7S — CID 4843434

IUPACethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C19H19F2NO7S/c1-4-28-18(25)16-11(3)22-10(2)15(16)14(23)9-29-17(24)12-5-7-13(8-6-12)30(26,27)19(20)21/h5-8,19,22H,4,9H2,1-3H3
InChIKeyHERYWJXUOISCRU-UHFFFAOYSA-N
MW443.42 g/mol
LogP2.84
Rot. Bonds8

About ethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 4843434) has the molecular formula C19H19F2NO7S and a molecular weight of 443.42 g/mol. Its IUPAC name is ethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID4843434
Molecular FormulaC19H19F2NO7S
Molecular Weight443.42 g/mol
Exact Mass443.09
IUPAC Nameethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C19H19F2NO7S/c1-4-28-18(25)16-11(3)22-10(2)15(16)14(23)9-29-17(24)12-5-7-13(8-6-12)30(26,27)19(20)21/h5-8,19,22H,4,9H2,1-3H3
InChIKeyHERYWJXUOISCRU-UHFFFAOYSA-N
XLogP2.84
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 4843434) is ethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of ethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is HERYWJXUOISCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO7S/c1-4-28-18(25)16-11(3)22-10(2)15(16)14(23)9-29-17(24)12-5-7-13(8-6-12)30(26,27)19(20)21/h5-8,19,22H,4,9H2,1-3H3.
What are the key properties of ethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 443.42 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(difluoromethylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4843434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).