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

C19H19F2NO6 — CID 16600824

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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Related Compounds

ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55495049
2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501844
ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16593074
ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5239860
ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16593384
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5176360
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327426
[2-(4-chlorophenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327319
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate
CID 16596078
ethyl 2-(difluoromethoxy)-6-propanoylbenzoate
CID 134643032

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).