2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione

C25H27FO3 — CID 91592604

IUPAC2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
SMILESCc1ccc(-c2ccc(F)cc2)cc1C1C(=O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C25H27FO3/c1-16-2-3-20(19-4-6-21(26)7-5-19)15-22(16)25-23(27)13-18(14-24(25)28)12-17-8-10-29-11-9-17/h2-7,15,17-18,25H,8-14H2,1H3
InChIKeyMAMPBGMBMDBQBT-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.25
Rot. Bonds4

About 2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione

2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione (PubChem CID 91592604) has the molecular formula C25H27FO3 and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
PubChem CID91592604
Molecular FormulaC25H27FO3
Molecular Weight394.49 g/mol
Exact Mass394.19
IUPAC Name2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
SMILESCc1ccc(-c2ccc(F)cc2)cc1C1C(=O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C25H27FO3/c1-16-2-3-20(19-4-6-21(26)7-5-19)15-22(16)25-23(27)13-18(14-24(25)28)12-17-8-10-29-11-9-17/h2-7,15,17-18,25H,8-14H2,1H3
InChIKeyMAMPBGMBMDBQBT-UHFFFAOYSA-N
XLogP5.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione (CID 91592604) is 2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione is Cc1ccc(-c2ccc(F)cc2)cc1C1C(=O)CC(CC2CCOCC2)CC1=O.
What is the InChIKey of 2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
The InChIKey is MAMPBGMBMDBQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO3/c1-16-2-3-20(19-4-6-21(26)7-5-19)15-22(16)25-23(27)13-18(14-24(25)28)12-17-8-10-29-11-9-17/h2-7,15,17-18,25H,8-14H2,1H3.
What are the key properties of 2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione has a molecular weight of 394.49 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 91592604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).