3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione

C18H14Cl2O3 — CID 90823705

IUPAC3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione
SMILESCC1(C)OC(=O)C(c2ccc(-c3ccc(Cl)cc3)cc2Cl)C1=O
InChIInChI=1S/C18H14Cl2O3/c1-18(2)16(21)15(17(22)23-18)13-8-5-11(9-14(13)20)10-3-6-12(19)7-4-10/h3-9,15H,1-2H3
InChIKeyRJJLPQQKFLMNDO-UHFFFAOYSA-N
MW349.21 g/mol
LogP4.65
Rot. Bonds2

About 3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione

3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione (PubChem CID 90823705) has the molecular formula C18H14Cl2O3 and a molecular weight of 349.21 g/mol. Its IUPAC name is 3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione.

Molecular Properties

Compound Name3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione
PubChem CID90823705
Molecular FormulaC18H14Cl2O3
Molecular Weight349.21 g/mol
Exact Mass348.03
IUPAC Name3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione
SMILESCC1(C)OC(=O)C(c2ccc(-c3ccc(Cl)cc3)cc2Cl)C1=O
InChIInChI=1S/C18H14Cl2O3/c1-18(2)16(21)15(17(22)23-18)13-8-5-11(9-14(13)20)10-3-6-12(19)7-4-10/h3-9,15H,1-2H3
InChIKeyRJJLPQQKFLMNDO-UHFFFAOYSA-N
XLogP4.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 54.65
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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Related Compounds

4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione
CID 67072682
10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione
CID 53357361
3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione
CID 53357091
3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione
CID 90697503
2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione
CID 91079311
3-(2,4-dichlorophenyl)-2,2-dimethyloxirane
CID 116864111
4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 90911567
4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
CID 91077401
(3R,6S)-6-(2,4-dichlorophenyl)-3,5,5-trimethyloxane-2,4-dione
CID 829394
(1R,3aS,8bR)-7-(4-chlorophenyl)-3a-methyl-2-oxo-4,8b-dihydro-1H-indeno[2,1-b]furan-1-carboxylic acid
CID 101098502
3-(4-chloro-2-ethyl-6-methoxyphenyl)-5,5-dimethyloxolane-2,4-dione
CID 91094655
3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione
CID 68574440

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione?
The IUPAC name of 3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione (CID 90823705) is 3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione.
What is the SMILES notation for 3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione?
The canonical SMILES for 3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione is CC1(C)OC(=O)C(c2ccc(-c3ccc(Cl)cc3)cc2Cl)C1=O.
What is the InChIKey of 3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione?
The InChIKey is RJJLPQQKFLMNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2O3/c1-18(2)16(21)15(17(22)23-18)13-8-5-11(9-14(13)20)10-3-6-12(19)7-4-10/h3-9,15H,1-2H3.
What are the key properties of 3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione?
3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione has a molecular weight of 349.21 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(4-chlorophenyl)phenyl]-5,5-dimethyloxolane-2,4-dione is sourced from PubChem (CID 90823705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).