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

C19H21NO6 — CID 16593384

IUPACethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2cc(C)ccc2O)c1C
InChIInChI=1S/C19H21NO6/c1-5-25-19(24)17-11(3)16(12(4)20-17)15(22)9-26-18(23)13-8-10(2)6-7-14(13)21/h6-8,20-21H,5,9H2,1-4H3
InChIKeyYXBZYALOUYFDCA-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.86
Rot. Bonds6

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

ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 16593384) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID16593384
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Nameethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2cc(C)ccc2O)c1C
InChIInChI=1S/C19H21NO6/c1-5-25-19(24)17-11(3)16(12(4)20-17)15(22)9-26-18(23)13-8-10(2)6-7-14(13)21/h6-8,20-21H,5,9H2,1-4H3
InChIKeyYXBZYALOUYFDCA-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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Related Compounds

ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5017146
ethyl 5-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2098440
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 3634245
ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16600824
ethyl 3,5-dimethyl-4-[2-(4-methyl-3-sulfamoylbenzoyl)oxyacetyl]-1H-pyrrole-2-carboxylate
CID 42146532
4-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278743
ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16593074
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-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate
CID 16596078
ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3652040
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-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16599879

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 16593384) is ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2cc(C)ccc2O)c1C.
What is the InChIKey of ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is YXBZYALOUYFDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-5-25-19(24)17-11(3)16(12(4)20-17)15(22)9-26-18(23)13-8-10(2)6-7-14(13)21/h6-8,20-21H,5,9H2,1-4H3.
What are the key properties of ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-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-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 16593384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).