1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid

C20H17NO5 — CID 87677152

IUPAC1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(C=O)n(Cc2ccccc2)c1-c1ccc(C=O)o1
InChIInChI=1S/C20H17NO5/c1-2-15-18(20(24)25)16(12-23)21(10-13-6-4-3-5-7-13)19(15)17-9-8-14(11-22)26-17/h3-9,11-12H,2,10H2,1H3,(H,24,25)
InChIKeyQGUREVFAZJEXSZ-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.68
Rot. Bonds7

About 1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid

1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid (PubChem CID 87677152) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid
PubChem CID87677152
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(C=O)n(Cc2ccccc2)c1-c1ccc(C=O)o1
InChIInChI=1S/C20H17NO5/c1-2-15-18(20(24)25)16(12-23)21(10-13-6-4-3-5-7-13)19(15)17-9-8-14(11-22)26-17/h3-9,11-12H,2,10H2,1H3,(H,24,25)
InChIKeyQGUREVFAZJEXSZ-UHFFFAOYSA-N
XLogP3.68
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid
CID 87678116
1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid
CID 87677904
1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid
CID 87679347
1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid
CID 68665396
ethyl 1-[2-(5-formylfuran-2-yl)phenyl]piperidine-4-carboxylate
CID 169336252
3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid
CID 169335611
1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde
CID 20620924
5-propanoylfuran-2-carbaldehyde
CID 84716471
furan;5-phenylfuran-2-carbaldehyde
CID 175007564
1,4-diethylnaphthalene-2,3-dicarboxylic acid
CID 19961477
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde
CID 171972870
5-(3-methylbutanoyl)furan-2-carbaldehyde
CID 84718349

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid (CID 87677152) is 1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid is CCc1c(C(=O)O)c(C=O)n(Cc2ccccc2)c1-c1ccc(C=O)o1.
What is the InChIKey of 1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid?
The InChIKey is QGUREVFAZJEXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-2-15-18(20(24)25)16(12-23)21(10-13-6-4-3-5-7-13)19(15)17-9-8-14(11-22)26-17/h3-9,11-12H,2,10H2,1H3,(H,24,25).
What are the key properties of 1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid?
1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 87677152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).