5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione

C20H20O4 — CID 57400670

IUPAC5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(OCCOc3ccccc3)cc2)C1
InChIInChI=1S/C20H20O4/c21-17-12-16(13-18(22)14-17)15-6-8-20(9-7-15)24-11-10-23-19-4-2-1-3-5-19/h1-9,16H,10-14H2
InChIKeyCEPWZONXXFQAEI-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.55
Rot. Bonds6

About 5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione

5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione (PubChem CID 57400670) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione
PubChem CID57400670
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(OCCOc3ccccc3)cc2)C1
InChIInChI=1S/C20H20O4/c21-17-12-16(13-18(22)14-17)15-6-8-20(9-7-15)24-11-10-23-19-4-2-1-3-5-19/h1-9,16H,10-14H2
InChIKeyCEPWZONXXFQAEI-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione (CID 57400670) is 5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione is O=C1CC(=O)CC(c2ccc(OCCOc3ccccc3)cc2)C1.
What is the InChIKey of 5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione?
The InChIKey is CEPWZONXXFQAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c21-17-12-16(13-18(22)14-17)15-6-8-20(9-7-15)24-11-10-23-19-4-2-1-3-5-19/h1-9,16H,10-14H2.
What are the key properties of 5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione?
5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione has a molecular weight of 324.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-phenoxyethoxy)phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 57400670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).