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

C20H23NO5 — CID 5017146

IUPACethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(C)ccc2C)c1C
InChIInChI=1S/C20H23NO5/c1-6-25-20(24)17-13(4)18(21-14(17)5)16(22)10-26-19(23)15-9-11(2)7-8-12(15)3/h7-9,21H,6,10H2,1-5H3
InChIKeyWEHJTYSIDRFSST-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.46
Rot. Bonds6

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

ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 5017146) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID5017146
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Nameethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(C)ccc2C)c1C
InChIInChI=1S/C20H23NO5/c1-6-25-20(24)17-13(4)18(21-14(17)5)16(22)10-26-19(23)15-9-11(2)7-8-12(15)3/h7-9,21H,6,10H2,1-5H3
InChIKeyWEHJTYSIDRFSST-UHFFFAOYSA-N
XLogP3.46
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(2-hydroxy-5-methylbenzoyl)oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16593384
ethyl 2,4-dimethyl-5-[2-(2-methylfuran-3-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 8967328
ethyl 5-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2098440
ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524579
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
ethyl 5-[2-(2-bromo-5-methoxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5097887
ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3652040
ethyl 5-[(2R)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7221778
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2078594
ethyl 5-[2-(4-formylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3391488
ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5239860

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 5017146) is ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(C)ccc2C)c1C.
What is the InChIKey of ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WEHJTYSIDRFSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-6-25-20(24)17-13(4)18(21-14(17)5)16(22)10-26-19(23)15-9-11(2)7-8-12(15)3/h7-9,21H,6,10H2,1-5H3.
What are the key properties of ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 5017146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).