2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione

C18H18Br2O4 — CID 22609152

IUPAC2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1ccc(Br)c(OCC2CCC2)c1Br
InChIInChI=1S/C18H18Br2O4/c19-12-8-7-11(16(20)18(12)24-9-10-3-1-4-10)17(23)15-13(21)5-2-6-14(15)22/h7-8,10,15H,1-6,9H2
InChIKeyKXHHRSVNLUVINT-UHFFFAOYSA-N
MW458.15 g/mol
LogP4.51
Rot. Bonds5

About 2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione

2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione (PubChem CID 22609152) has the molecular formula C18H18Br2O4 and a molecular weight of 458.15 g/mol. Its IUPAC name is 2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione
PubChem CID22609152
Molecular FormulaC18H18Br2O4
Molecular Weight458.15 g/mol
Exact Mass455.96
IUPAC Name2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1ccc(Br)c(OCC2CCC2)c1Br
InChIInChI=1S/C18H18Br2O4/c19-12-8-7-11(16(20)18(12)24-9-10-3-1-4-10)17(23)15-13(21)5-2-6-14(15)22/h7-8,10,15H,1-6,9H2
InChIKeyKXHHRSVNLUVINT-UHFFFAOYSA-N
XLogP4.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.15
LogP ≤ 54.51
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-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione (CID 22609152) is 2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione is O=C1CCCC(=O)C1C(=O)c1ccc(Br)c(OCC2CCC2)c1Br.
What is the InChIKey of 2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione?
The InChIKey is KXHHRSVNLUVINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2O4/c19-12-8-7-11(16(20)18(12)24-9-10-3-1-4-10)17(23)15-13(21)5-2-6-14(15)22/h7-8,10,15H,1-6,9H2.
What are the key properties of 2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione?
2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione has a molecular weight of 458.15 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 22609152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).