(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione

C25H24ClFO2 — CID 123294870

IUPAC(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1C(=O)[C@@H]2C3CCC(CC3)[C@@H]2C1=O
InChIInChI=1S/C25H24ClFO2/c1-2-13-3-8-16(17-9-10-19(26)20(27)12-17)11-18(13)23-24(28)21-14-4-5-15(7-6-14)22(21)25(23)29/h3,8-12,14-15,21-23H,2,4-7H2,1H3/t14?,15?,21-,22+,23?
InChIKeyGMGDLYKIUGRPED-MKYUJSDCSA-N
MW410.92 g/mol
LogP6.00
Rot. Bonds3

About (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione

(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione (PubChem CID 123294870) has the molecular formula C25H24ClFO2 and a molecular weight of 410.92 g/mol. Its IUPAC name is (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
PubChem CID123294870
Molecular FormulaC25H24ClFO2
Molecular Weight410.92 g/mol
Exact Mass410.14
IUPAC Name(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1C(=O)[C@@H]2C3CCC(CC3)[C@@H]2C1=O
InChIInChI=1S/C25H24ClFO2/c1-2-13-3-8-16(17-9-10-19(26)20(27)12-17)11-18(13)23-24(28)21-14-4-5-15(7-6-14)22(21)25(23)29/h3,8-12,14-15,21-23H,2,4-7H2,1H3/t14?,15?,21-,22+,23?
InChIKeyGMGDLYKIUGRPED-MKYUJSDCSA-N
XLogP6.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.92
LogP ≤ 56.00
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

5-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-2-methyl-3a,6a-dihydro-3H-cyclopenta[d][1,2]oxazole-4,6-dione
CID 143998791
(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 123846948
(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91024110
(1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123959064
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 66684349
(1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91574456
(2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 123678538
3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
CID 131731828
(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91418250
2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile
CID 90923004
4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91246969

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione (CID 123294870) is (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione is CCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1C(=O)[C@@H]2C3CCC(CC3)[C@@H]2C1=O.
What is the InChIKey of (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The InChIKey is GMGDLYKIUGRPED-MKYUJSDCSA-N. The full InChI is InChI=1S/C25H24ClFO2/c1-2-13-3-8-16(17-9-10-19(26)20(27)12-17)11-18(13)23-24(28)21-14-4-5-15(7-6-14)22(21)25(23)29/h3,8-12,14-15,21-23H,2,4-7H2,1H3/t14?,15?,21-,22+,23?.
What are the key properties of (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione has a molecular weight of 410.92 g/mol, XLogP of 6.00, 3 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-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione is sourced from PubChem (CID 123294870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).