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

C22H22Cl2O3 — CID 58061379

IUPAC2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1=C(O)C(C)(C)CCC1=O
InChIInChI=1S/C22H22Cl2O3/c1-4-13-5-7-15(27-19-8-6-14(23)11-17(19)24)12-16(13)20-18(25)9-10-22(2,3)21(20)26/h5-8,11-12,26H,4,9-10H2,1-3H3
InChIKeyRWSVSHKZCOJVMF-UHFFFAOYSA-N
MW405.32 g/mol
LogP7.01
Rot. Bonds4

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

2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 58061379) has the molecular formula C22H22Cl2O3 and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
PubChem CID58061379
Molecular FormulaC22H22Cl2O3
Molecular Weight405.32 g/mol
Exact Mass404.09
IUPAC Name2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1=C(O)C(C)(C)CCC1=O
InChIInChI=1S/C22H22Cl2O3/c1-4-13-5-7-15(27-19-8-6-14(23)11-17(19)24)12-16(13)20-18(25)9-10-22(2,3)21(20)26/h5-8,11-12,26H,4,9-10H2,1-3H3
InChIKeyRWSVSHKZCOJVMF-UHFFFAOYSA-N
XLogP7.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061273
2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061160
2-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061014
2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58061466
(1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 58061331
4-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061209
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061174
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91414693
4-[5-(2-chlorophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061083
2-[5-(4-chlorophenyl)-2,4-dimethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 67373989
4-[5-(4-chlorophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061165
2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061103

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one (CID 58061379) is 2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one is CCc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1=C(O)C(C)(C)CCC1=O.
What is the InChIKey of 2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is RWSVSHKZCOJVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2O3/c1-4-13-5-7-15(27-19-8-6-14(23)11-17(19)24)12-16(13)20-18(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-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 405.32 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 58061379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).