ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate

C26H21NO3 — CID 102185335

IUPACethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C=O)n(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H21NO3/c1-2-30-26(29)24-23(19-12-6-3-7-13-19)22(18-28)27(21-16-10-5-11-17-21)25(24)20-14-8-4-9-15-20/h3-18H,2H2,1H3
InChIKeyRZUQFVUFAJCOJP-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.80
Rot. Bonds6

About ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate

ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate (PubChem CID 102185335) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate
PubChem CID102185335
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Nameethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C=O)n(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H21NO3/c1-2-30-26(29)24-23(19-12-6-3-7-13-19)22(18-28)27(21-16-10-5-11-17-21)25(24)20-14-8-4-9-15-20/h3-18H,2H2,1H3
InChIKeyRZUQFVUFAJCOJP-UHFFFAOYSA-N
XLogP5.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748
ethyl 5-(2-ethoxy-2-oxoethyl)-4-hydroxy-1,2-diphenylpyrrole-3-carboxylate
CID 134158522
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344
diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
CID 101336364
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115
ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
CID 161241364
ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
ethyl 2-(4-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3706589
ethyl 3-formyl-2-pyridin-4-ylindolizine-1-carboxylate
CID 4564483
ethyl 2-formyl-5-methyl-3-phenylindolizine-1-carboxylate
CID 154722668
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 1,5-diphenyl-3-[(E)-prop-1-enyl]pyrazole-4-carboxylate
CID 12525631

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate (CID 102185335) is ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)c(C=O)n(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate?
The InChIKey is RZUQFVUFAJCOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-2-30-26(29)24-23(19-12-6-3-7-13-19)22(18-28)27(21-16-10-5-11-17-21)25(24)20-14-8-4-9-15-20/h3-18H,2H2,1H3.
What are the key properties of ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate?
ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate is sourced from PubChem (CID 102185335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).