(2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal

C21H19F3N2O4 — CID 58404416

IUPAC(2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(O[C@H](C)C=O)cc3)n2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O4/c1-12(2)28-18-9-6-15(10-17(18)21(22,23)24)19-25-20(30-26-19)14-4-7-16(8-5-14)29-13(3)11-27/h4-13H,1-3H3/t13-/m1/s1
InChIKeyBTPKIEJUPILKDB-CYBMUJFWSA-N
MW420.39 g/mol
LogP5.18
Rot. Bonds7

About (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal

(2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal (PubChem CID 58404416) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal.

Molecular Properties

Compound Name(2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal
PubChem CID58404416
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name(2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(O[C@H](C)C=O)cc3)n2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O4/c1-12(2)28-18-9-6-15(10-17(18)21(22,23)24)19-25-20(30-26-19)14-4-7-16(8-5-14)29-13(3)11-27/h4-13H,1-3H3/t13-/m1/s1
InChIKeyBTPKIEJUPILKDB-CYBMUJFWSA-N
XLogP5.18
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 55.18
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-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid
CID 67231800
ethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
CID 58404479
ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
CID 76777846
4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 18446970
1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol
CID 151221212
3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrazin-2-amine
CID 11485347
4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde
CID 59556690
3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
CID 154559619
4-[5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 25059176
2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 143554751
6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine
CID 59214236
5-(4-ethoxyphenyl)-3-(3-iodo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 66614989

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal?
The IUPAC name of (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal (CID 58404416) is (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal.
What is the SMILES notation for (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal?
The canonical SMILES for (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal is CC(C)Oc1ccc(-c2noc(-c3ccc(O[C@H](C)C=O)cc3)n2)cc1C(F)(F)F.
What is the InChIKey of (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal?
The InChIKey is BTPKIEJUPILKDB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-12(2)28-18-9-6-15(10-17(18)21(22,23)24)19-25-20(30-26-19)14-4-7-16(8-5-14)29-13(3)11-27/h4-13H,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal?
(2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal has a molecular weight of 420.39 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal is sourced from PubChem (CID 58404416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).