1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone

C21H11Cl2F3N2O3S — CID 68507085

IUPAC1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(-c2nc(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3)no2)s1)C(F)(F)F
InChIInChI=1S/C21H11Cl2F3N2O3S/c22-13-4-1-12(15(23)9-13)10-30-14-5-2-11(3-6-14)19-27-20(31-28-19)17-8-7-16(32-17)18(29)21(24,25)26/h1-9H,10H2
InChIKeyMTDNDAUTIWBDKT-UHFFFAOYSA-N
MW499.30 g/mol
LogP7.10
Rot. Bonds6

About 1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone

1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone (PubChem CID 68507085) has the molecular formula C21H11Cl2F3N2O3S and a molecular weight of 499.30 g/mol. Its IUPAC name is 1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone
PubChem CID68507085
Molecular FormulaC21H11Cl2F3N2O3S
Molecular Weight499.30 g/mol
Exact Mass497.98
IUPAC Name1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(-c2nc(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3)no2)s1)C(F)(F)F
InChIInChI=1S/C21H11Cl2F3N2O3S/c22-13-4-1-12(15(23)9-13)10-30-14-5-2-11(3-6-14)19-27-20(31-28-19)17-8-7-16(32-17)18(29)21(24,25)26/h1-9H,10H2
InChIKeyMTDNDAUTIWBDKT-UHFFFAOYSA-N
XLogP7.10
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.30
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
CID 68508734
2,2,2-trifluoro-1-[5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]ethanone
CID 44562766
(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methanone
CID 3914147
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
CID 91678634
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 46065946
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-phenyl-1,3-thiazole-4-carboxamide
CID 42865866
3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11486592
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 46065939
5-(4-chlorophenyl)-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42851419
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-fluorobenzamide
CID 59402941
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 46065953
1-[(4-tert-butylphenoxy)methyl]-2,4-dichlorobenzene
CID 60627955

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone (CID 68507085) is 1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone is O=C(c1ccc(-c2nc(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3)no2)s1)C(F)(F)F.
What is the InChIKey of 1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is MTDNDAUTIWBDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2F3N2O3S/c22-13-4-1-12(15(23)9-13)10-30-14-5-2-11(3-6-14)19-27-20(31-28-19)17-8-7-16(32-17)18(29)21(24,25)26/h1-9H,10H2.
What are the key properties of 1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone?
1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 499.30 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 68507085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).