3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal

C20H27NO2S — CID 174770722

IUPAC3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal
SMILESCCCCCCCCc1ccc(OCC(C=O)c2nccs2)cc1
InChIInChI=1S/C20H27NO2S/c1-2-3-4-5-6-7-8-17-9-11-19(12-10-17)23-16-18(15-22)20-21-13-14-24-20/h9-15,18H,2-8,16H2,1H3
InChIKeyDPUGLEBNDUJRNQ-UHFFFAOYSA-N
MW345.51 g/mol
LogP5.41
Rot. Bonds12

About 3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal

3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal (PubChem CID 174770722) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is 3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal.

Molecular Properties

Compound Name3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal
PubChem CID174770722
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC Name3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal
SMILESCCCCCCCCc1ccc(OCC(C=O)c2nccs2)cc1
InChIInChI=1S/C20H27NO2S/c1-2-3-4-5-6-7-8-17-9-11-19(12-10-17)23-16-18(15-22)20-21-13-14-24-20/h9-15,18H,2-8,16H2,1H3
InChIKeyDPUGLEBNDUJRNQ-UHFFFAOYSA-N
XLogP5.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-hexoxyphenyl)-1-(1,3-thiazol-2-yl)propan-1-ol
CID 67224774
1-hexoxy-4-pentylbenzene
CID 54277450
1-(4-pentylphenoxy)propan-2-ol
CID 142276328
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
[4-[(2S)-2-methylbutoxy]phenyl]-(4-nonylphenyl)diazene
CID 88604896
2-(4-octylphenoxy)acetic acid
CID 27145
2-(4-hexylphenoxy)acetyl chloride
CID 86712364
2-(4-nonylphenoxy)acetamide
CID 54388059
3-pyridin-4-yl-2-(1,3-thiazol-2-yl)propanal
CID 82024295
5-(4-hexoxyphenyl)-5-(1,3-thiazol-2-yl)pentan-1-ol
CID 67115711
2-[tert-butyl(dimethyl)silyl]oxy-3-(4-octylphenoxy)propanamide
CID 152762095
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299

Frequently Asked Questions

What is the IUPAC name of 3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal?
The IUPAC name of 3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal (CID 174770722) is 3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal.
What is the SMILES notation for 3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal?
The canonical SMILES for 3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal is CCCCCCCCc1ccc(OCC(C=O)c2nccs2)cc1.
What is the InChIKey of 3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal?
The InChIKey is DPUGLEBNDUJRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-2-3-4-5-6-7-8-17-9-11-19(12-10-17)23-16-18(15-22)20-21-13-14-24-20/h9-15,18H,2-8,16H2,1H3.
What are the key properties of 3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal?
3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal has a molecular weight of 345.51 g/mol, XLogP of 5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-octylphenoxy)-2-(1,3-thiazol-2-yl)propanal is sourced from PubChem (CID 174770722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).