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

C19H19F2NO6 — CID 16600824

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccccc2OC(F)F)c1C
InChIInChI=1S/C19H19F2NO6/c1-4-26-18(25)16-10(2)15(11(3)22-16)13(23)9-27-17(24)12-7-5-6-8-14(12)28-19(20)21/h5-8,19,22H,4,9H2,1-3H3
InChIKeyKDAKSEQZUZGBAC-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.45
Rot. Bonds8

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

Ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 16600824) has the molecular formula C19H19F2NO6 and a molecular weight of 395.36 g/mol. Its IUPAC name is ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound NameEthyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID16600824
Molecular FormulaC19H19F2NO6
Molecular Weight395.36 g/mol
Exact Mass395.12
IUPAC Nameethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccccc2OC(F)F)c1C
InChIInChI=1S/C19H19F2NO6/c1-4-26-18(25)16-10(2)15(11(3)22-16)13(23)9-27-17(24)12-7-5-6-8-14(12)28-19(20)21/h5-8,19,22H,4,9H2,1-3H3
InChIKeyKDAKSEQZUZGBAC-UHFFFAOYSA-N
XLogP3.45
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of Ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 16600824) is ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for Ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for Ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccccc2OC(F)F)c1C.
What is the InChIKey of Ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KDAKSEQZUZGBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO6/c1-4-26-18(25)16-10(2)15(11(3)22-16)13(23)9-27-17(24)12-7-5-6-8-14(12)28-19(20)21/h5-8,19,22H,4,9H2,1-3H3.
What are the key properties of Ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
Ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 395.36 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 16600824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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