2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol

C21H20F3N3O3 — CID 145159605

IUPAC2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESC=c1[nH]cc(CC(O)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)/c1=C/C(C)=C\C
InChIInChI=1S/C21H20F3N3O3/c1-4-12(2)9-17-13(3)25-11-15(17)10-18(28)20-26-19(27-30-20)14-5-7-16(8-6-14)29-21(22,23)24/h4-9,11,18,25,28H,3,10H2,1-2H3/b12-4-,17-9+
InChIKeyMQFRQUPFZKJSMS-QYHUFCRMSA-N
MW419.40 g/mol
LogP3.40
Rot. Bonds6

About 2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol

2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 145159605) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID145159605
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESC=c1[nH]cc(CC(O)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)/c1=C/C(C)=C\C
InChIInChI=1S/C21H20F3N3O3/c1-4-12(2)9-17-13(3)25-11-15(17)10-18(28)20-26-19(27-30-20)14-5-7-16(8-6-14)29-21(22,23)24/h4-9,11,18,25,28H,3,10H2,1-2H3/b12-4-,17-9+
InChIKeyMQFRQUPFZKJSMS-QYHUFCRMSA-N
XLogP3.40
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of 2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol (CID 145159605) is 2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for 2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for 2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol is C=c1[nH]cc(CC(O)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)/c1=C/C(C)=C\C.
What is the InChIKey of 2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is MQFRQUPFZKJSMS-QYHUFCRMSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-4-12(2)9-17-13(3)25-11-15(17)10-18(28)20-26-19(27-30-20)14-5-7-16(8-6-14)29-21(22,23)24/h4-9,11,18,25,28H,3,10H2,1-2H3/b12-4-,17-9+.
What are the key properties of 2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol?
2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 419.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 145159605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).