3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

C27H27ClN2O3 — CID 91408948

IUPAC3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C27H27ClN2O3/c1-5-15-6-8-17(33-22-14-29-21-12-16(28)7-9-20(21)30-22)13-18(15)23-24(31)19-10-11-27(4,25(23)32)26(19,2)3/h6-9,12-14,19,23H,5,10-11H2,1-4H3
InChIKeyAKOYFCCJFNYJCI-UHFFFAOYSA-N
MW462.98 g/mol
LogP6.32
Rot. Bonds4

About 3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (PubChem CID 91408948) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is 3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
PubChem CID91408948
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC Name3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C27H27ClN2O3/c1-5-15-6-8-17(33-22-14-29-21-12-16(28)7-9-20(21)30-22)13-18(15)23-24(31)19-10-11-27(4,25(23)32)26(19,2)3/h6-9,12-14,19,23H,5,10-11H2,1-4H3
InChIKeyAKOYFCCJFNYJCI-UHFFFAOYSA-N
XLogP6.32
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 56.32
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 3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (CID 91408948) is 3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1C(=O)C2CCC(C)(C1=O)C2(C)C.
What is the InChIKey of 3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The InChIKey is AKOYFCCJFNYJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-5-15-6-8-17(33-22-14-29-21-12-16(28)7-9-20(21)30-22)13-18(15)23-24(31)19-10-11-27(4,25(23)32)26(19,2)3/h6-9,12-14,19,23H,5,10-11H2,1-4H3.
What are the key properties of 3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione has a molecular weight of 462.98 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91408948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).