(2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione

C24H23ClO2 — CID 123678538

IUPAC(2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@@H]2C3CCC(CC3)[C@@H]2C1=O
InChIInChI=1S/C24H23ClO2/c1-13-2-3-17(14-8-10-18(25)11-9-14)12-19(13)22-23(26)20-15-4-5-16(7-6-15)21(20)24(22)27/h2-3,8-12,15-16,20-22H,4-7H2,1H3/t15?,16?,20-,21+,22?
InChIKeyJNPIQCYTYXSYGN-HFZKXEEVSA-N
MW378.90 g/mol
LogP5.60
Rot. Bonds2

About (2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione

(2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione (PubChem CID 123678538) has the molecular formula C24H23ClO2 and a molecular weight of 378.90 g/mol. Its IUPAC name is (2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
PubChem CID123678538
Molecular FormulaC24H23ClO2
Molecular Weight378.90 g/mol
Exact Mass378.14
IUPAC Name(2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@@H]2C3CCC(CC3)[C@@H]2C1=O
InChIInChI=1S/C24H23ClO2/c1-13-2-3-17(14-8-10-18(25)11-9-14)12-19(13)22-23(26)20-15-4-5-16(7-6-15)21(20)24(22)27/h2-3,8-12,15-16,20-22H,4-7H2,1H3/t15?,16?,20-,21+,22?
InChIKeyJNPIQCYTYXSYGN-HFZKXEEVSA-N
XLogP5.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.90
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90927481
4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione
CID 67072682
3-[4-(4-chlorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 131731832
3-[5-(4-chlorophenyl)-2-methylphenyl]-6,6-dimethylpiperidine-2,4-dione
CID 123475658
(1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91574456
2-[5-(4-chlorophenyl)-2-methylphenyl]-6-fluoro-6-methyl-5,7-dihydropyrazolo[1,2-a]pyrazole-1,3-dione
CID 67379005
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 123294870
(1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123959064
2-[4-[5-(4-chlorophenyl)-2-methylphenyl]-3-methylcyclohexyl]-1,3-dioxane
CID 67360575
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
10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione
CID 53357361

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione (CID 123678538) is (2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione is Cc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@@H]2C3CCC(CC3)[C@@H]2C1=O.
What is the InChIKey of (2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The InChIKey is JNPIQCYTYXSYGN-HFZKXEEVSA-N. The full InChI is InChI=1S/C24H23ClO2/c1-13-2-3-17(14-8-10-18(25)11-9-14)12-19(13)22-23(26)20-15-4-5-16(7-6-15)21(20)24(22)27/h2-3,8-12,15-16,20-22H,4-7H2,1H3/t15?,16?,20-,21+,22?.
What are the key properties of (2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
(2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione has a molecular weight of 378.90 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione is sourced from PubChem (CID 123678538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).