2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole

C24H25F3N2OS — CID 146234053

IUPAC2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESC=CC1CC(C/C=C/c2nc3cc(C(F)(F)F)cc(-c4nccs4)c3o2)CCC1CC
InChIInChI=1S/C24H25F3N2OS/c1-3-16-9-8-15(12-17(16)4-2)6-5-7-21-29-20-14-18(24(25,26)27)13-19(22(20)30-21)23-28-10-11-31-23/h4-5,7,10-11,13-17H,2-3,6,8-9,12H2,1H3/b7-5+
InChIKeyMJZFDVORWIUFHK-FNORWQNLSA-N
MW446.54 g/mol
LogP8.00
Rot. Bonds6

About 2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole

2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 146234053) has the molecular formula C24H25F3N2OS and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID146234053
Molecular FormulaC24H25F3N2OS
Molecular Weight446.54 g/mol
Exact Mass446.16
IUPAC Name2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESC=CC1CC(C/C=C/c2nc3cc(C(F)(F)F)cc(-c4nccs4)c3o2)CCC1CC
InChIInChI=1S/C24H25F3N2OS/c1-3-16-9-8-15(12-17(16)4-2)6-5-7-21-29-20-14-18(24(25,26)27)13-19(22(20)30-21)23-28-10-11-31-23/h4-5,7,10-11,13-17H,2-3,6,8-9,12H2,1H3/b7-5+
InChIKeyMJZFDVORWIUFHK-FNORWQNLSA-N
XLogP8.00
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 146234053) is 2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole is C=CC1CC(C/C=C/c2nc3cc(C(F)(F)F)cc(-c4nccs4)c3o2)CCC1CC.
What is the InChIKey of 2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is MJZFDVORWIUFHK-FNORWQNLSA-N. The full InChI is InChI=1S/C24H25F3N2OS/c1-3-16-9-8-15(12-17(16)4-2)6-5-7-21-29-20-14-18(24(25,26)27)13-19(22(20)30-21)23-28-10-11-31-23/h4-5,7,10-11,13-17H,2-3,6,8-9,12H2,1H3/b7-5+.
What are the key properties of 2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 446.54 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(3-ethenyl-4-ethylcyclohexyl)prop-1-enyl]-7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 146234053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).