4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde

C17H22N2O4S — CID 23010001

IUPAC4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCSc1nnc(C(C)(C)C)o1
InChIInChI=1S/C17H22N2O4S/c1-5-21-14-10-12(11-20)6-7-13(14)22-8-9-24-16-19-18-15(23-16)17(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyCTQNIPCTWHNKLU-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.75
Rot. Bonds8

About 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde

4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde (PubChem CID 23010001) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
PubChem CID23010001
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCSc1nnc(C(C)(C)C)o1
InChIInChI=1S/C17H22N2O4S/c1-5-21-14-10-12(11-20)6-7-13(14)22-8-9-24-16-19-18-15(23-16)17(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyCTQNIPCTWHNKLU-UHFFFAOYSA-N
XLogP3.75
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
CID 23009969
4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
CID 23010145
3-ethoxy-4-(3-methylsulfanylpropoxy)benzaldehyde
CID 115650903
3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010097
3-ethoxy-4-[6-(2-ethoxy-4-formylphenoxy)hex-3-enoxy]benzaldehyde
CID 168878587
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
3-ethoxy-4-(2-trimethylsilylethoxymethoxy)benzaldehyde
CID 166173195
4-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde
CID 23010199
3-ethoxy-4-[3-(4-methylphenoxy)propoxy]benzaldehyde
CID 2219731
3-ethoxy-4-(4-methylhex-3-enoxy)benzaldehyde
CID 168878563
3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde
CID 2200126
3,4-di(tetradecoxy)benzaldehyde
CID 23127451

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde?
The IUPAC name of 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde (CID 23010001) is 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde.
What is the SMILES notation for 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde?
The canonical SMILES for 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde is CCOc1cc(C=O)ccc1OCCSc1nnc(C(C)(C)C)o1.
What is the InChIKey of 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde?
The InChIKey is CTQNIPCTWHNKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-5-21-14-10-12(11-20)6-7-13(14)22-8-9-24-16-19-18-15(23-16)17(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde?
4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde has a molecular weight of 350.44 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde is sourced from PubChem (CID 23010001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).