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

C22H20Cl2O2 — CID 90726045

IUPAC(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2Cl)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H20Cl2O2/c1-2-12-3-4-13(17-8-7-16(23)11-19(17)24)10-18(12)20-21(25)14-5-6-15(9-14)22(20)26/h3-4,7-8,10-11,14-15,20H,2,5-6,9H2,1H3/t14-,15+,20?
InChIKeyLMTLMYNLBANIKY-DBIVSCPCSA-N
MW387.31 g/mol
LogP5.87
Rot. Bonds3

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

(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 90726045) has the molecular formula C22H20Cl2O2 and a molecular weight of 387.31 g/mol. Its IUPAC name is (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID90726045
Molecular FormulaC22H20Cl2O2
Molecular Weight387.31 g/mol
Exact Mass386.08
IUPAC Name(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2Cl)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H20Cl2O2/c1-2-12-3-4-13(17-8-7-16(23)11-19(17)24)10-18(12)20-21(25)14-5-6-15(9-14)22(20)26/h3-4,7-8,10-11,14-15,20H,2,5-6,9H2,1H3/t14-,15+,20?
InChIKeyLMTLMYNLBANIKY-DBIVSCPCSA-N
XLogP5.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.31
LogP ≤ 55.87
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

(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91024110
(1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90822543
(1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123662326
(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
(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
(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697
(1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91511427
3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91526464
(5R)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.2]non-1(7)-ene-2,4-dione
CID 91111161
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-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (CID 90726045) is (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is CCc1ccc(-c2ccc(Cl)cc2Cl)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is LMTLMYNLBANIKY-DBIVSCPCSA-N. The full InChI is InChI=1S/C22H20Cl2O2/c1-2-12-3-4-13(17-8-7-16(23)11-19(17)24)10-18(12)20-21(25)14-5-6-15(9-14)22(20)26/h3-4,7-8,10-11,14-15,20H,2,5-6,9H2,1H3/t14-,15+,20?.
What are the key properties of (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 387.31 g/mol, XLogP of 5.87, 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-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 90726045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).