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

C22H23ClO3 — CID 58061273

IUPAC2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(Oc2ccc(Cl)cc2)cc1C1=C(O)C(C)(C)CCC1=O
InChIInChI=1S/C22H23ClO3/c1-4-14-5-8-17(26-16-9-6-15(23)7-10-16)13-18(14)20-19(24)11-12-22(2,3)21(20)25/h5-10,13,25H,4,11-12H2,1-3H3
InChIKeyWNFJMVNTWPCQMA-UHFFFAOYSA-N
MW370.88 g/mol
LogP6.35
Rot. Bonds4

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

2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 58061273) has the molecular formula C22H23ClO3 and a molecular weight of 370.88 g/mol. Its IUPAC name is 2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
PubChem CID58061273
Molecular FormulaC22H23ClO3
Molecular Weight370.88 g/mol
Exact Mass370.13
IUPAC Name2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(Oc2ccc(Cl)cc2)cc1C1=C(O)C(C)(C)CCC1=O
InChIInChI=1S/C22H23ClO3/c1-4-14-5-8-17(26-16-9-6-15(23)7-10-16)13-18(14)20-19(24)11-12-22(2,3)21(20)25/h5-10,13,25H,4,11-12H2,1-3H3
InChIKeyWNFJMVNTWPCQMA-UHFFFAOYSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.88
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one (CID 58061273) is 2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one is CCc1ccc(Oc2ccc(Cl)cc2)cc1C1=C(O)C(C)(C)CCC1=O.
What is the InChIKey of 2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is WNFJMVNTWPCQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO3/c1-4-14-5-8-17(26-16-9-6-15(23)7-10-16)13-18(14)20-19(24)11-12-22(2,3)21(20)25/h5-10,13,25H,4,11-12H2,1-3H3.
What are the key properties of 2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one?
2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 370.88 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 58061273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).