2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C24H23ClN2O3 — CID 58061238

IUPAC2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C24H23ClN2O3/c1-4-14-5-7-16(10-17(14)23-20(28)11-24(2,3)12-21(23)29)30-22-13-26-19-9-15(25)6-8-18(19)27-22/h5-10,13,28H,4,11-12H2,1-3H3
InChIKeyMXRFHZAVMLBQGY-UHFFFAOYSA-N
MW422.91 g/mol
LogP6.30
Rot. Bonds4

About 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 58061238) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID58061238
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C24H23ClN2O3/c1-4-14-5-7-16(10-17(14)23-20(28)11-24(2,3)12-21(23)29)30-22-13-26-19-9-15(25)6-8-18(19)27-22/h5-10,13,28H,4,11-12H2,1-3H3
InChIKeyMXRFHZAVMLBQGY-UHFFFAOYSA-N
XLogP6.30
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 58061238) is 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is MXRFHZAVMLBQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-4-14-5-7-16(10-17(14)23-20(28)11-24(2,3)12-21(23)29)30-22-13-26-19-9-15(25)6-8-18(19)27-22/h5-10,13,28H,4,11-12H2,1-3H3.
What are the key properties of 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 422.91 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 58061238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).