1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol

C24H24F3N3O4 — CID 162557216

IUPAC1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol
SMILESC=COC(O)CCCn1ccc2c(-c3noc(C4=CC=C(OC(F)(F)F)C(C)C4)n3)cccc21
InChIInChI=1S/C24H24F3N3O4/c1-3-32-21(31)8-5-12-30-13-11-17-18(6-4-7-19(17)30)22-28-23(34-29-22)16-9-10-20(15(2)14-16)33-24(25,26)27/h3-4,6-7,9-11,13,15,21,31H,1,5,8,12,14H2,2H3
InChIKeyFPTPGFRMKJWFJO-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.79
Rot. Bonds9

About 1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol

1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol (PubChem CID 162557216) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol.

Molecular Properties

Compound Name1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol
PubChem CID162557216
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol
SMILESC=COC(O)CCCn1ccc2c(-c3noc(C4=CC=C(OC(F)(F)F)C(C)C4)n3)cccc21
InChIInChI=1S/C24H24F3N3O4/c1-3-32-21(31)8-5-12-30-13-11-17-18(6-4-7-19(17)30)22-28-23(34-29-22)16-9-10-20(15(2)14-16)33-24(25,26)27/h3-4,6-7,9-11,13,15,21,31H,1,5,8,12,14H2,2H3
InChIKeyFPTPGFRMKJWFJO-UHFFFAOYSA-N
XLogP5.79
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol?
The IUPAC name of 1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol (CID 162557216) is 1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol.
What is the SMILES notation for 1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol?
The canonical SMILES for 1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol is C=COC(O)CCCn1ccc2c(-c3noc(C4=CC=C(OC(F)(F)F)C(C)C4)n3)cccc21.
What is the InChIKey of 1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol?
The InChIKey is FPTPGFRMKJWFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-3-32-21(31)8-5-12-30-13-11-17-18(6-4-7-19(17)30)22-28-23(34-29-22)16-9-10-20(15(2)14-16)33-24(25,26)27/h3-4,6-7,9-11,13,15,21,31H,1,5,8,12,14H2,2H3.
What are the key properties of 1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol?
1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol has a molecular weight of 475.47 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxy-4-[4-[5-[5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butan-1-ol is sourced from PubChem (CID 162557216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).