2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione

C25H27ClO4 — CID 90714896

IUPAC2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)CC(CC2OCC(C)CO2)CC1=O
InChIInChI=1S/C25H27ClO4/c1-15-13-29-24(30-14-15)11-17-9-22(27)25(23(28)10-17)21-12-19(4-3-16(21)2)18-5-7-20(26)8-6-18/h3-8,12,15,17,24-25H,9-11,13-14H2,1-2H3
InChIKeyMOOSTFFKHDSLLO-UHFFFAOYSA-N
MW426.94 g/mol
LogP5.35
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione

2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione (PubChem CID 90714896) has the molecular formula C25H27ClO4 and a molecular weight of 426.94 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione
PubChem CID90714896
Molecular FormulaC25H27ClO4
Molecular Weight426.94 g/mol
Exact Mass426.16
IUPAC Name2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)CC(CC2OCC(C)CO2)CC1=O
InChIInChI=1S/C25H27ClO4/c1-15-13-29-24(30-14-15)11-17-9-22(27)25(23(28)10-17)21-12-19(4-3-16(21)2)18-5-7-20(26)8-6-18/h3-8,12,15,17,24-25H,9-11,13-14H2,1-2H3
InChIKeyMOOSTFFKHDSLLO-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 55.35
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-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione (CID 90714896) is 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione is Cc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)CC(CC2OCC(C)CO2)CC1=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione?
The InChIKey is MOOSTFFKHDSLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO4/c1-15-13-29-24(30-14-15)11-17-9-22(27)25(23(28)10-17)21-12-19(4-3-16(21)2)18-5-7-20(26)8-6-18/h3-8,12,15,17,24-25H,9-11,13-14H2,1-2H3.
What are the key properties of 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione?
2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione has a molecular weight of 426.94 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-[(5-methyl-1,3-dioxan-2-yl)methyl]cyclohexane-1,3-dione is sourced from PubChem (CID 90714896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).