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

C19H21NO6 — CID 2407851

IUPACethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(C)c1O
InChIInChI=1S/C19H21NO6/c1-5-25-19(24)16-12(4)20-11(3)15(16)14(21)9-26-18(23)13-8-6-7-10(2)17(13)22/h6-8,20,22H,5,9H2,1-4H3
InChIKeyAGKSGHQGKTUZIK-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.86
Rot. Bonds6

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

ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2407851) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2407851
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Nameethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(C)c1O
InChIInChI=1S/C19H21NO6/c1-5-25-19(24)16-12(4)20-11(3)15(16)14(21)9-26-18(23)13-8-6-7-10(2)17(13)22/h6-8,20,22H,5,9H2,1-4H3
InChIKeyAGKSGHQGKTUZIK-UHFFFAOYSA-N
XLogP2.86
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2407851) is ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(C)c1O.
What is the InChIKey of ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is AGKSGHQGKTUZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-5-25-19(24)16-12(4)20-11(3)15(16)14(21)9-26-18(23)13-8-6-7-10(2)17(13)22/h6-8,20,22H,5,9H2,1-4H3.
What are the key properties of ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2407851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).