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

C22H21NO4 — CID 87677904

IUPAC1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(C=O)n(Cc2ccccc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H21NO4/c1-3-18-20(22(25)26)19(14-24)23(13-15-7-5-4-6-8-15)21(18)16-9-11-17(27-2)12-10-16/h4-12,14H,3,13H2,1-2H3,(H,25,26)
InChIKeyZHBOQZBDEOZHLI-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.29
Rot. Bonds7

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

1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid (PubChem CID 87677904) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid
PubChem CID87677904
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(C=O)n(Cc2ccccc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H21NO4/c1-3-18-20(22(25)26)19(14-24)23(13-15-7-5-4-6-8-15)21(18)16-9-11-17(27-2)12-10-16/h4-12,14H,3,13H2,1-2H3,(H,25,26)
InChIKeyZHBOQZBDEOZHLI-UHFFFAOYSA-N
XLogP4.29
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.29
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

1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid
CID 87679347
1-benzyl-4-ethyl-2-formyl-5-iodopyrrole-3-carboxylic acid
CID 87678116
1-benzyl-4-ethyl-2-formyl-5-(5-formylfuran-2-yl)pyrrole-3-carboxylic acid
CID 87677152
2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
CID 67748943
1-[(4-methoxyphenyl)methyl]-2-methyl-4,5-diphenylpyrrole-3-carboxamide
CID 3491446
2-[1-benzyl-2-(4-fluorophenyl)-5-methoxyindol-3-yl]acetic acid
CID 67649862
methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 101437272
1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid
CID 68665396
1-benzyl-2,5-bis(4-hydroxy-3-methoxyphenyl)pyrrole-3,4-dicarboxylic acid
CID 139773010
3-benzyl-5-chloro-2-(3-methoxyphenyl)imidazole-4-carbaldehyde
CID 15099328
2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile
CID 59536507
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid (CID 87677904) is 1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid is CCc1c(C(=O)O)c(C=O)n(Cc2ccccc2)c1-c1ccc(OC)cc1.
What is the InChIKey of 1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid?
The InChIKey is ZHBOQZBDEOZHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-3-18-20(22(25)26)19(14-24)23(13-15-7-5-4-6-8-15)21(18)16-9-11-17(27-2)12-10-16/h4-12,14H,3,13H2,1-2H3,(H,25,26).
What are the key properties of 1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid?
1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 87677904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).