2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione

C24H24O5 — CID 15571368

IUPAC2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione
SMILESCC1(C)Oc2ccc(CCC(=O)C3C(=O)CC(c4ccccc4)CC3=O)cc2O1
InChIInChI=1S/C24H24O5/c1-24(2)28-21-11-9-15(12-22(21)29-24)8-10-18(25)23-19(26)13-17(14-20(23)27)16-6-4-3-5-7-16/h3-7,9,11-12,17,23H,8,10,13-14H2,1-2H3
InChIKeyBEKVIDUNKNJXRR-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.03
Rot. Bonds5

About 2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione

2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione (PubChem CID 15571368) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione
PubChem CID15571368
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione
SMILESCC1(C)Oc2ccc(CCC(=O)C3C(=O)CC(c4ccccc4)CC3=O)cc2O1
InChIInChI=1S/C24H24O5/c1-24(2)28-21-11-9-15(12-22(21)29-24)8-10-18(25)23-19(26)13-17(14-20(23)27)16-6-4-3-5-7-16/h3-7,9,11-12,17,23H,8,10,13-14H2,1-2H3
InChIKeyBEKVIDUNKNJXRR-UHFFFAOYSA-N
XLogP4.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.03
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-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione?
The IUPAC name of 2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione (CID 15571368) is 2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione is CC1(C)Oc2ccc(CCC(=O)C3C(=O)CC(c4ccccc4)CC3=O)cc2O1.
What is the InChIKey of 2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione?
The InChIKey is BEKVIDUNKNJXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5/c1-24(2)28-21-11-9-15(12-22(21)29-24)8-10-18(25)23-19(26)13-17(14-20(23)27)16-6-4-3-5-7-16/h3-7,9,11-12,17,23H,8,10,13-14H2,1-2H3.
What are the key properties of 2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione?
2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione has a molecular weight of 392.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 15571368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).