ethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate

C17H19NO3 — CID 5236932

IUPACethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C=O)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C17H19NO3/c1-4-21-17(20)16-13(3)18(12(2)15(16)11-19)10-14-8-6-5-7-9-14/h5-9,11H,4,10H2,1-3H3
InChIKeyMKVZYFKOFNTXGU-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.14
Rot. Bonds5

About ethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 5236932) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID5236932
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nameethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C=O)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C17H19NO3/c1-4-21-17(20)16-13(3)18(12(2)15(16)11-19)10-14-8-6-5-7-9-14/h5-9,11H,4,10H2,1-3H3
InChIKeyMKVZYFKOFNTXGU-UHFFFAOYSA-N
XLogP3.14
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate (CID 5236932) is ethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(C=O)c(C)n(Cc2ccccc2)c1C.
What is the InChIKey of ethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is MKVZYFKOFNTXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-4-21-17(20)16-13(3)18(12(2)15(16)11-19)10-14-8-6-5-7-9-14/h5-9,11H,4,10H2,1-3H3.
What are the key properties of ethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-formyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 5236932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).