4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde

C20H16F3NO3S — CID 10716348

IUPAC4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde
SMILESCc1oc(-c2ccc(SC(F)(F)F)cc2)nc1CCOc1ccc(C=O)cc1
InChIInChI=1S/C20H16F3NO3S/c1-13-18(10-11-26-16-6-2-14(12-25)3-7-16)24-19(27-13)15-4-8-17(9-5-15)28-20(21,22)23/h2-9,12H,10-11H2,1H3
InChIKeyPOOBDZPJOZPEJD-UHFFFAOYSA-N
MW407.41 g/mol
LogP5.70
Rot. Bonds7

About 4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde

4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde (PubChem CID 10716348) has the molecular formula C20H16F3NO3S and a molecular weight of 407.41 g/mol. Its IUPAC name is 4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde
PubChem CID10716348
Molecular FormulaC20H16F3NO3S
Molecular Weight407.41 g/mol
Exact Mass407.08
IUPAC Name4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde
SMILESCc1oc(-c2ccc(SC(F)(F)F)cc2)nc1CCOc1ccc(C=O)cc1
InChIInChI=1S/C20H16F3NO3S/c1-13-18(10-11-26-16-6-2-14(12-25)3-7-16)24-19(27-13)15-4-8-17(9-5-15)28-20(21,22)23/h2-9,12H,10-11H2,1H3
InChIKeyPOOBDZPJOZPEJD-UHFFFAOYSA-N
XLogP5.70
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.41
LogP ≤ 55.70
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

4-[2-[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]benzaldehyde
CID 10758402
4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole
CID 68584018
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde
CID 91136634
3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enal
CID 54477659
4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde
CID 19013418
[4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid
CID 58343798
(Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid
CID 15230617
N-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]hydroxylamine
CID 10640754
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540
5-methyl-2-phenyl-4-[2-[4-(2-propylsulfanylprop-1-enyl)phenoxy]ethyl]-1,3-oxazole
CID 57278684
2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
CID 59900655
S-[(Z)-3-amino-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3-oxoprop-1-en-2-yl] methanethioate;ethane
CID 143214888

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde?
The IUPAC name of 4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde (CID 10716348) is 4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde?
The canonical SMILES for 4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde is Cc1oc(-c2ccc(SC(F)(F)F)cc2)nc1CCOc1ccc(C=O)cc1.
What is the InChIKey of 4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde?
The InChIKey is POOBDZPJOZPEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S/c1-13-18(10-11-26-16-6-2-14(12-25)3-7-16)24-19(27-13)15-4-8-17(9-5-15)28-20(21,22)23/h2-9,12H,10-11H2,1H3.
What are the key properties of 4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde?
4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde has a molecular weight of 407.41 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde is sourced from PubChem (CID 10716348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).