4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde

C16H17NO3 — CID 60625346

IUPAC4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde
SMILESCc1cc(C(=O)COc2ccc(C=O)cc2)c(C)n1C
InChIInChI=1S/C16H17NO3/c1-11-8-15(12(2)17(11)3)16(19)10-20-14-6-4-13(9-18)5-7-14/h4-9H,10H2,1-3H3
InChIKeyIIKYFJQSCVTVLN-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.72
Rot. Bonds5

About 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde

4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde (PubChem CID 60625346) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde
PubChem CID60625346
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde
SMILESCc1cc(C(=O)COc2ccc(C=O)cc2)c(C)n1C
InChIInChI=1S/C16H17NO3/c1-11-8-15(12(2)17(11)3)16(19)10-20-14-6-4-13(9-18)5-7-14/h4-9H,10H2,1-3H3
InChIKeyIIKYFJQSCVTVLN-UHFFFAOYSA-N
XLogP2.72
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.72
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 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde?
The IUPAC name of 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde (CID 60625346) is 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde?
The canonical SMILES for 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde is Cc1cc(C(=O)COc2ccc(C=O)cc2)c(C)n1C.
What is the InChIKey of 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde?
The InChIKey is IIKYFJQSCVTVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-8-15(12(2)17(11)3)16(19)10-20-14-6-4-13(9-18)5-7-14/h4-9H,10H2,1-3H3.
What are the key properties of 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde?
4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde has a molecular weight of 271.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 60625346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).