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

C25H26F2O3 — CID 90693541

IUPAC2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
SMILESCc1ccc(-c2ccc(F)c(F)c2)cc1C1C(=O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C25H26F2O3/c1-15-2-3-18(19-4-5-21(26)22(27)14-19)13-20(15)25-23(28)11-17(12-24(25)29)10-16-6-8-30-9-7-16/h2-5,13-14,16-17,25H,6-12H2,1H3
InChIKeyGTUGTEKZTKPKPX-UHFFFAOYSA-N
MW412.48 g/mol
LogP5.39
Rot. Bonds4

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

2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione (PubChem CID 90693541) has the molecular formula C25H26F2O3 and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
PubChem CID90693541
Molecular FormulaC25H26F2O3
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
SMILESCc1ccc(-c2ccc(F)c(F)c2)cc1C1C(=O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C25H26F2O3/c1-15-2-3-18(19-4-5-21(26)22(27)14-19)13-20(15)25-23(28)11-17(12-24(25)29)10-16-6-8-30-9-7-16/h2-5,13-14,16-17,25H,6-12H2,1H3
InChIKeyGTUGTEKZTKPKPX-UHFFFAOYSA-N
XLogP5.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate
CID 19785540
Ethyl 4-[3-fluoro-4-(4-fluorophenyl)phenyl]-3-oxopentanoate
CID 19785552
2-(2,4-Dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
CID 23469922
2-[2-Ethyl-5-[4-(trifluoromethyl)phenyl]phenyl]cyclohexane-1,3-dione
CID 49843485
2-[2,6-Diethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079295
2-[5-(4-Fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079321
2-[2,6-Dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079323
2-[5-(3,4-Difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079333
2-[5-(4-Fluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079341
3-Hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079343
4'-(4-(4-Ethoxycyclohexyl)-2-fluorophenyl)bi(cyclohexane)-4-one
CID 58212295
Ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate
CID 58436317

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione (CID 90693541) is 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione is Cc1ccc(-c2ccc(F)c(F)c2)cc1C1C(=O)CC(CC2CCOCC2)CC1=O.
What is the InChIKey of 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
The InChIKey is GTUGTEKZTKPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2O3/c1-15-2-3-18(19-4-5-21(26)22(27)14-19)13-20(15)25-23(28)11-17(12-24(25)29)10-16-6-8-30-9-7-16/h2-5,13-14,16-17,25H,6-12H2,1H3.
What are the key properties of 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione has a molecular weight of 412.48 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 90693541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).