3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione

C22H19ClO2 — CID 131731828

IUPAC3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)C2C=CC(C2)C1=O
InChIInChI=1S/C22H19ClO2/c1-2-13-3-4-15(14-7-9-18(23)10-8-14)12-19(13)20-21(24)16-5-6-17(11-16)22(20)25/h3-10,12,16-17,20H,2,11H2,1H3
InChIKeyAKCGLSWEEJPZKX-UHFFFAOYSA-N
MW350.85 g/mol
LogP5.00
Rot. Bonds3

About 3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione

3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione (PubChem CID 131731828) has the molecular formula C22H19ClO2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
PubChem CID131731828
Molecular FormulaC22H19ClO2
Molecular Weight350.85 g/mol
Exact Mass350.11
IUPAC Name3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)C2C=CC(C2)C1=O
InChIInChI=1S/C22H19ClO2/c1-2-13-3-4-15(14-7-9-18(23)10-8-14)12-19(13)20-21(24)16-5-6-17(11-16)22(20)25/h3-10,12,16-17,20H,2,11H2,1H3
InChIKeyAKCGLSWEEJPZKX-UHFFFAOYSA-N
XLogP5.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123959064
(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91024110
4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
CID 91077401
2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione
CID 123311699
(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 91265950
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90726045
(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 123294870
(1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 90967200
(1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90822543
(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 123846948
2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile
CID 90923004

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione (CID 131731828) is 3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione is CCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)C2C=CC(C2)C1=O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione?
The InChIKey is AKCGLSWEEJPZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO2/c1-2-13-3-4-15(14-7-9-18(23)10-8-14)12-19(13)20-21(24)16-5-6-17(11-16)22(20)25/h3-10,12,16-17,20H,2,11H2,1H3.
What are the key properties of 3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione?
3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione has a molecular weight of 350.85 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione is sourced from PubChem (CID 131731828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).