2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one

C24H23BrFN3O2 — CID 90194895

IUPAC2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)n3cc(-c4cccc(F)c4)nn3)CC2=O)c(Br)c1
InChIInChI=1S/C24H23BrFN3O2/c1-13-7-14(2)23(19(25)8-13)24-21(30)10-17(11-22(24)31)15(3)29-12-20(27-28-29)16-5-4-6-18(26)9-16/h4-9,12,15,17,30H,10-11H2,1-3H3
InChIKeyFWYVPMAQMIKOLW-UHFFFAOYSA-N
MW484.37 g/mol
LogP5.97
Rot. Bonds4

About 2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one

2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 90194895) has the molecular formula C24H23BrFN3O2 and a molecular weight of 484.37 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID90194895
Molecular FormulaC24H23BrFN3O2
Molecular Weight484.37 g/mol
Exact Mass483.10
IUPAC Name2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)n3cc(-c4cccc(F)c4)nn3)CC2=O)c(Br)c1
InChIInChI=1S/C24H23BrFN3O2/c1-13-7-14(2)23(19(25)8-13)24-21(30)10-17(11-22(24)31)15(3)29-12-20(27-28-29)16-5-4-6-18(26)9-16/h4-9,12,15,17,30H,10-11H2,1-3H3
InChIKeyFWYVPMAQMIKOLW-UHFFFAOYSA-N
XLogP5.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one (CID 90194895) is 2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one is Cc1cc(C)c(C2=C(O)CC(C(C)n3cc(-c4cccc(F)c4)nn3)CC2=O)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is FWYVPMAQMIKOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN3O2/c1-13-7-14(2)23(19(25)8-13)24-21(30)10-17(11-22(24)31)15(3)29-12-20(27-28-29)16-5-4-6-18(26)9-16/h4-9,12,15,17,30H,10-11H2,1-3H3.
What are the key properties of 2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one?
2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 484.37 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 90194895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).