2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C23H27ClO4 — CID 1274430

IUPAC2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(c2ccc(Cl)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C23H27ClO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-5-7-14(24)8-6-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-21H,9-12H2,1-4H3
InChIKeyAPEZYTJHJIOQLV-UHFFFAOYSA-N
MW402.92 g/mol
LogP4.57
Rot. Bonds3

About 2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 1274430) has the molecular formula C23H27ClO4 and a molecular weight of 402.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID1274430
Molecular FormulaC23H27ClO4
Molecular Weight402.92 g/mol
Exact Mass402.16
IUPAC Name2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(c2ccc(Cl)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C23H27ClO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-5-7-14(24)8-6-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-21H,9-12H2,1-4H3
InChIKeyAPEZYTJHJIOQLV-UHFFFAOYSA-N
XLogP4.57
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 1274430) is 2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(c2ccc(Cl)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1.
What is the InChIKey of 2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is APEZYTJHJIOQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-5-7-14(24)8-6-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-21H,9-12H2,1-4H3.
What are the key properties of 2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 402.92 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 1274430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).