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

C20H21F2NO7 — CID 55495049

IUPACethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2cccc(OC)c2OC(F)F)c1C
InChIInChI=1S/C20H21F2NO7/c1-5-28-19(26)16-10(2)15(11(3)23-16)13(24)9-29-18(25)12-7-6-8-14(27-4)17(12)30-20(21)22/h6-8,20,23H,5,9H2,1-4H3
InChIKeyPNYSRLAZNCOMSP-UHFFFAOYSA-N
MW425.38 g/mol
LogP3.46
Rot. Bonds9

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

ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 55495049) has the molecular formula C20H21F2NO7 and a molecular weight of 425.38 g/mol. Its IUPAC name is ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID55495049
Molecular FormulaC20H21F2NO7
Molecular Weight425.38 g/mol
Exact Mass425.13
IUPAC Nameethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2cccc(OC)c2OC(F)F)c1C
InChIInChI=1S/C20H21F2NO7/c1-5-28-19(26)16-10(2)15(11(3)23-16)13(24)9-29-18(25)12-7-6-8-14(27-4)17(12)30-20(21)22/h6-8,20,23H,5,9H2,1-4H3
InChIKeyPNYSRLAZNCOMSP-UHFFFAOYSA-N
XLogP3.46
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16600824
2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501844
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
4-O-[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638962
ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16593074
ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16593384
ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5239860
ethyl 4-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4855622
ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51149667
4-O-ethyl 2-O-[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483229
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17468448

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 55495049) is ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2cccc(OC)c2OC(F)F)c1C.
What is the InChIKey of ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PNYSRLAZNCOMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO7/c1-5-28-19(26)16-10(2)15(11(3)23-16)13(24)9-29-18(25)12-7-6-8-14(27-4)17(12)30-20(21)22/h6-8,20,23H,5,9H2,1-4H3.
What are the key properties of ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 425.38 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55495049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).