benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate

C23H19NO4 — CID 11383195

IUPACbenzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
SMILESCCc1c(-c2cc3ccccc3o2)[nH]c(C=O)c1C(=O)OCc1ccccc1
InChIInChI=1S/C23H19NO4/c1-2-17-21(23(26)27-14-15-8-4-3-5-9-15)18(13-25)24-22(17)20-12-16-10-6-7-11-19(16)28-20/h3-13,24H,2,14H2,1H3
InChIKeyVIFXDJJLULZWIG-UHFFFAOYSA-N
MW373.41 g/mol
LogP5.16
Rot. Bonds6

About benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate

benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate (PubChem CID 11383195) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
PubChem CID11383195
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Namebenzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
SMILESCCc1c(-c2cc3ccccc3o2)[nH]c(C=O)c1C(=O)OCc1ccccc1
InChIInChI=1S/C23H19NO4/c1-2-17-21(23(26)27-14-15-8-4-3-5-9-15)18(13-25)24-22(17)20-12-16-10-6-7-11-19(16)28-20/h3-13,24H,2,14H2,1H3
InChIKeyVIFXDJJLULZWIG-UHFFFAOYSA-N
XLogP5.16
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 87678774
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
2-(1-benzofuran-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 63613792
methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate
CID 63398664
methyl 4-ethyl-2-formyl-5-pyridin-2-yl-1H-pyrrole-3-carboxylate
CID 89203213
2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
CID 143506999
5-(1-benzofuran-2-yl)-2-ethyl-4-methoxy-1H-imidazole
CID 154283969
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
(3-fluorophenyl)methyl 2-oxochromene-3-carboxylate
CID 1264340
ethyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate
CID 154791615

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate?
The IUPAC name of benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate (CID 11383195) is benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate is CCc1c(-c2cc3ccccc3o2)[nH]c(C=O)c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate?
The InChIKey is VIFXDJJLULZWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c1-2-17-21(23(26)27-14-15-8-4-3-5-9-15)18(13-25)24-22(17)20-12-16-10-6-7-11-19(16)28-20/h3-13,24H,2,14H2,1H3.
What are the key properties of benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate?
benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(1-benzofuran-2-yl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 11383195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).