ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate

C16H16N2O4 — CID 71683659

IUPACethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cccc2C=O)cc1
InChIInChI=1S/C16H16N2O4/c1-2-22-16(21)12-5-7-13(8-6-12)17-15(20)10-18-9-3-4-14(18)11-19/h3-9,11H,2,10H2,1H3,(H,17,20)
InChIKeyJFYJAVAUFLQWMK-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.12
Rot. Bonds6

About ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate

ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate (PubChem CID 71683659) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate
PubChem CID71683659
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Nameethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cccc2C=O)cc1
InChIInChI=1S/C16H16N2O4/c1-2-22-16(21)12-5-7-13(8-6-12)17-15(20)10-18-9-3-4-14(18)11-19/h3-9,11H,2,10H2,1H3,(H,17,20)
InChIKeyJFYJAVAUFLQWMK-UHFFFAOYSA-N
XLogP2.12
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.12
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

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ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate (CID 71683659) is ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cccc2C=O)cc1.
What is the InChIKey of ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate?
The InChIKey is JFYJAVAUFLQWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-22-16(21)12-5-7-13(8-6-12)17-15(20)10-18-9-3-4-14(18)11-19/h3-9,11H,2,10H2,1H3,(H,17,20).
What are the key properties of ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate has a molecular weight of 300.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 71683659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).