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

C18H19NO6 — CID 2387764

IUPACethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(O)cc2)c1C
InChIInChI=1S/C18H19NO6/c1-4-24-18(23)15-10(2)16(19-11(15)3)14(21)9-25-17(22)12-5-7-13(20)8-6-12/h5-8,19-20H,4,9H2,1-3H3
InChIKeyKRDYOOYYKJSVKW-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.55
Rot. Bonds6

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

ethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2387764) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2387764
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Nameethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(O)cc2)c1C
InChIInChI=1S/C18H19NO6/c1-4-24-18(23)15-10(2)16(19-11(15)3)14(21)9-25-17(22)12-5-7-13(20)8-6-12/h5-8,19-20H,4,9H2,1-3H3
InChIKeyKRDYOOYYKJSVKW-UHFFFAOYSA-N
XLogP2.55
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-3-oxoprop-1-enyl]benzoic acid
CID 9508609
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methoxybenzoate
CID 16301818
ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2122323
ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2126621
ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2161148
ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2407851
ethyl 4-[2-(2-hydroxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2415715
ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2416086
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2429297
7-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-4-methylchromen-2-one
CID 2445409
ethyl 5-[2-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2470803
4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2700850

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2387764) is ethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(O)cc2)c1C.
What is the InChIKey of ethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KRDYOOYYKJSVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-4-24-18(23)15-10(2)16(19-11(15)3)14(21)9-25-17(22)12-5-7-13(20)8-6-12/h5-8,19-20H,4,9H2,1-3H3.
What are the key properties of ethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-hydroxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2387764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).