diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C19H21NO7 — CID 22107913

IUPACdiethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)c2ccc(O)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H21NO7/c1-4-25-18(23)15-11(3)16(19(24)26-5-2)20-14(15)10-27-17(22)12-6-8-13(21)9-7-12/h6-9,20-21H,4-5,10H2,1-3H3
InChIKeyKSXJWUJQQCEYKX-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.74
Rot. Bonds7

About diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 22107913) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID22107913
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Namediethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)c2ccc(O)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H21NO7/c1-4-25-18(23)15-11(3)16(19(24)26-5-2)20-14(15)10-27-17(22)12-6-8-13(21)9-7-12/h6-9,20-21H,4-5,10H2,1-3H3
InChIKeyKSXJWUJQQCEYKX-UHFFFAOYSA-N
XLogP2.74
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2123496
diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 4213761
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 3934324
ethyl 4-hydroxybenzoate;propane-1,2,3-triol
CID 158935793
4-O-[(4-chlorophenyl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198663
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 98215372
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 22107913) is diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(COC(=O)c2ccc(O)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is KSXJWUJQQCEYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-4-25-18(23)15-11(3)16(19(24)26-5-2)20-14(15)10-27-17(22)12-6-8-13(21)9-7-12/h6-9,20-21H,4-5,10H2,1-3H3.
What are the key properties of diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 375.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 22107913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).