2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione

C24H23FN2O3 — CID 91000926

IUPAC2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C24H23FN2O3/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/h5-10,13,23H,4,11-12H2,1-3H3
InChIKeyUQNQTLGQXHKBLF-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.17
Rot. Bonds4

About 2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione

2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 91000926) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID91000926
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Name2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C24H23FN2O3/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/h5-10,13,23H,4,11-12H2,1-3H3
InChIKeyUQNQTLGQXHKBLF-UHFFFAOYSA-N
XLogP5.17
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione (CID 91000926) is 2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione is CCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is UQNQTLGQXHKBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3/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/h5-10,13,23H,4,11-12H2,1-3H3.
What are the key properties of 2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 406.46 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 91000926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).