(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione

C22H20ClFO2 — CID 91024110

IUPAC(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ccc(F)c(Cl)c2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H20ClFO2/c1-2-12-3-4-13(14-7-8-19(24)18(23)11-14)10-17(12)20-21(25)15-5-6-16(9-15)22(20)26/h3-4,7-8,10-11,15-16,20H,2,5-6,9H2,1H3/t15-,16+,20?
InChIKeyQMIQPYJCCYTALH-NYTJIUQPSA-N
MW370.85 g/mol
LogP5.36
Rot. Bonds3

About (1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione

(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 91024110) has the molecular formula C22H20ClFO2 and a molecular weight of 370.85 g/mol. Its IUPAC name is (1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID91024110
Molecular FormulaC22H20ClFO2
Molecular Weight370.85 g/mol
Exact Mass370.11
IUPAC Name(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ccc(F)c(Cl)c2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H20ClFO2/c1-2-12-3-4-13(14-7-8-19(24)18(23)11-14)10-17(12)20-21(25)15-5-6-16(9-15)22(20)26/h3-4,7-8,10-11,15-16,20H,2,5-6,9H2,1H3/t15-,16+,20?
InChIKeyQMIQPYJCCYTALH-NYTJIUQPSA-N
XLogP5.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.85
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione with MolForge

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Related Compounds

3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90927481
(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697
(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-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 91265950
2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile
CID 90923004
(1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90822543
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 123294870
(1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91511427
(1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91574456
(1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91212310
(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123999273
3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
CID 131731828

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (CID 91024110) is (1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is CCc1ccc(-c2ccc(F)c(Cl)c2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is QMIQPYJCCYTALH-NYTJIUQPSA-N. The full InChI is InChI=1S/C22H20ClFO2/c1-2-12-3-4-13(14-7-8-19(24)18(23)11-14)10-17(12)20-21(25)15-5-6-16(9-15)22(20)26/h3-4,7-8,10-11,15-16,20H,2,5-6,9H2,1H3/t15-,16+,20?.
What are the key properties of (1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 370.85 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91024110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).