2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one

C22H22ClFO3 — CID 58061160

IUPAC2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(Oc2ccc(Cl)c(F)c2)cc1C1=C(O)C(C)(C)CCC1=O
InChIInChI=1S/C22H22ClFO3/c1-4-13-5-6-14(27-15-7-8-17(23)18(24)12-15)11-16(13)20-19(25)9-10-22(2,3)21(20)26/h5-8,11-12,26H,4,9-10H2,1-3H3
InChIKeyPHJZMLAIAFETIT-UHFFFAOYSA-N
MW388.87 g/mol
LogP6.49
Rot. Bonds4

About 2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one

2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 58061160) has the molecular formula C22H22ClFO3 and a molecular weight of 388.87 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
PubChem CID58061160
Molecular FormulaC22H22ClFO3
Molecular Weight388.87 g/mol
Exact Mass388.12
IUPAC Name2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(Oc2ccc(Cl)c(F)c2)cc1C1=C(O)C(C)(C)CCC1=O
InChIInChI=1S/C22H22ClFO3/c1-4-13-5-6-14(27-15-7-8-17(23)18(24)12-15)11-16(13)20-19(25)9-10-22(2,3)21(20)26/h5-8,11-12,26H,4,9-10H2,1-3H3
InChIKeyPHJZMLAIAFETIT-UHFFFAOYSA-N
XLogP6.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.87
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one (CID 58061160) is 2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one is CCc1ccc(Oc2ccc(Cl)c(F)c2)cc1C1=C(O)C(C)(C)CCC1=O.
What is the InChIKey of 2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is PHJZMLAIAFETIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFO3/c1-4-13-5-6-14(27-15-7-8-17(23)18(24)12-15)11-16(13)20-19(25)9-10-22(2,3)21(20)26/h5-8,11-12,26H,4,9-10H2,1-3H3.
What are the key properties of 2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 388.87 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 58061160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).