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

C27H30FN3O2 — CID 71110064

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCn2cc(-c3ccc(F)cc3)nn2)CC1=O
InChIInChI=1S/C27H30FN3O2/c1-4-19-12-17(3)13-20(5-2)26(19)27-24(32)14-18(15-25(27)33)10-11-31-16-23(29-30-31)21-6-8-22(28)9-7-21/h6-9,12-13,16,18,32H,4-5,10-11,14-15H2,1-3H3
InChIKeyUJDXNGYCINDYNF-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.86
Rot. Bonds7

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

2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 71110064) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID71110064
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCn2cc(-c3ccc(F)cc3)nn2)CC1=O
InChIInChI=1S/C27H30FN3O2/c1-4-19-12-17(3)13-20(5-2)26(19)27-24(32)14-18(15-25(27)33)10-11-31-16-23(29-30-31)21-6-8-22(28)9-7-21/h6-9,12-13,16,18,32H,4-5,10-11,14-15H2,1-3H3
InChIKeyUJDXNGYCINDYNF-UHFFFAOYSA-N
XLogP5.86
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one (CID 71110064) is 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCn2cc(-c3ccc(F)cc3)nn2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is UJDXNGYCINDYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-4-19-12-17(3)13-20(5-2)26(19)27-24(32)14-18(15-25(27)33)10-11-31-16-23(29-30-31)21-6-8-22(28)9-7-21/h6-9,12-13,16,18,32H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 447.55 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 71110064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).