methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate

C16H15NO4 — CID 102312964

IUPACmethyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)Cn2cccc2C=O)cc1
InChIInChI=1S/C16H15NO4/c1-21-16(20)13-6-4-12(5-7-13)9-15(19)10-17-8-2-3-14(17)11-18/h2-8,11H,9-10H2,1H3
InChIKeyRRRPYSIZNBCWOO-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.90
Rot. Bonds6

About methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate

methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate (PubChem CID 102312964) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate
PubChem CID102312964
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Namemethyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)Cn2cccc2C=O)cc1
InChIInChI=1S/C16H15NO4/c1-21-16(20)13-6-4-12(5-7-13)9-15(19)10-17-8-2-3-14(17)11-18/h2-8,11H,9-10H2,1H3
InChIKeyRRRPYSIZNBCWOO-UHFFFAOYSA-N
XLogP1.90
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
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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N-(3,5-dimethoxyphenyl)-2-(2-formylpyrrol-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate?
The IUPAC name of methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate (CID 102312964) is methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate is COC(=O)c1ccc(CC(=O)Cn2cccc2C=O)cc1.
What is the InChIKey of methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate?
The InChIKey is RRRPYSIZNBCWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-21-16(20)13-6-4-12(5-7-13)9-15(19)10-17-8-2-3-14(17)11-18/h2-8,11H,9-10H2,1H3.
What are the key properties of methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate?
methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate has a molecular weight of 285.30 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate is sourced from PubChem (CID 102312964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).