2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde

C13H14N2O4 — CID 43388449

IUPAC2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OCc2ncon2)c1
InChIInChI=1S/C13H14N2O4/c1-2-5-17-11-4-3-10(7-16)12(6-11)18-8-13-14-9-19-15-13/h3-4,6-7,9H,2,5,8H2,1H3
InChIKeyHROPXKJUKIMFMX-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.25
Rot. Bonds7

About 2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde

2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde (PubChem CID 43388449) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde.

Molecular Properties

Compound Name2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde
PubChem CID43388449
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OCc2ncon2)c1
InChIInChI=1S/C13H14N2O4/c1-2-5-17-11-4-3-10(7-16)12(6-11)18-8-13-14-9-19-15-13/h3-4,6-7,9H,2,5,8H2,1H3
InChIKeyHROPXKJUKIMFMX-UHFFFAOYSA-N
XLogP2.25
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methyl-1,2-oxazol-3-yl)methoxy]-4-propoxybenzaldehyde
CID 43388404
2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-propoxybenzaldehyde
CID 43388442
2-(2-methylpropoxy)-4-propoxybenzaldehyde
CID 43388343
2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde
CID 115580502
2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde
CID 43415503
2-[(3-methylimidazol-4-yl)methoxy]-4-propoxybenzaldehyde
CID 66141723
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
2-[(3-fluorophenyl)methoxy]-4-propoxybenzaldehyde
CID 43388336
2-[(3-ethylimidazol-4-yl)methoxy]-4-propoxybenzaldehyde
CID 66154912
2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde
CID 65092966
2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde
CID 114493979
2-(cyclobutylmethoxy)-4-propoxybenzaldehyde
CID 65459200

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde?
The IUPAC name of 2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde (CID 43388449) is 2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde.
What is the SMILES notation for 2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde?
The canonical SMILES for 2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde is CCCOc1ccc(C=O)c(OCc2ncon2)c1.
What is the InChIKey of 2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde?
The InChIKey is HROPXKJUKIMFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-5-17-11-4-3-10(7-16)12(6-11)18-8-13-14-9-19-15-13/h3-4,6-7,9H,2,5,8H2,1H3.
What are the key properties of 2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde?
2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde has a molecular weight of 262.26 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde is sourced from PubChem (CID 43388449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).