ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid

C28H26N2O6 — CID 161241364

IUPACethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
SMILESCCOC(=O)c1c(C)[nH]c(C=O)c1-c1ccccc1.Cc1[nH]c(C=O)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C15H15NO3.C13H11NO3/c1-3-19-15(18)13-10(2)16-12(9-17)14(13)11-7-5-4-6-8-11;1-8-11(13(16)17)12(10(7-15)14-8)9-5-3-2-4-6-9/h4-9,16H,3H2,1-2H3;2-7,14H,1H3,(H,16,17)
InChIKeyVAAXUFRPQMAUPA-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.48
Rot. Bonds7

About ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid

ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid (PubChem CID 161241364) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
PubChem CID161241364
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Nameethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
SMILESCCOC(=O)c1c(C)[nH]c(C=O)c1-c1ccccc1.Cc1[nH]c(C=O)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C15H15NO3.C13H11NO3/c1-3-19-15(18)13-10(2)16-12(9-17)14(13)11-7-5-4-6-8-11;1-8-11(13(16)17)12(10(7-15)14-8)9-5-3-2-4-6-9/h4-9,16H,3H2,1-2H3;2-7,14H,1H3,(H,16,17)
InChIKeyVAAXUFRPQMAUPA-UHFFFAOYSA-N
XLogP5.48
TPSA129.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate
CID 86637682
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 156631784
ethyl 5-benzamido-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 156598657
ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 15398787
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate
CID 102491425
ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616132
ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 14569474

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid (CID 161241364) is ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid is CCOC(=O)c1c(C)[nH]c(C=O)c1-c1ccccc1.Cc1[nH]c(C=O)c(-c2ccccc2)c1C(=O)O.
What is the InChIKey of ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is VAAXUFRPQMAUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3.C13H11NO3/c1-3-19-15(18)13-10(2)16-12(9-17)14(13)11-7-5-4-6-8-11;1-8-11(13(16)17)12(10(7-15)14-8)9-5-3-2-4-6-9/h4-9,16H,3H2,1-2H3;2-7,14H,1H3,(H,16,17).
What are the key properties of ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid?
ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 486.52 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 161241364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).