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

C21H20ClNO2 — CID 90822543

IUPAC(1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ccc(Cl)cn2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C21H20ClNO2/c1-2-12-3-4-13(18-8-7-16(22)11-23-18)10-17(12)19-20(24)14-5-6-15(9-14)21(19)25/h3-4,7-8,10-11,14-15,19H,2,5-6,9H2,1H3/t14-,15+,19?
InChIKeyDIAQOHBBJOBUSI-RTHVDDQRSA-N
MW353.85 g/mol
LogP4.62
Rot. Bonds3

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

(1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 90822543) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is (1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID90822543
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name(1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ccc(Cl)cn2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C21H20ClNO2/c1-2-12-3-4-13(18-8-7-16(22)11-23-18)10-17(12)19-20(24)14-5-6-15(9-14)21(19)25/h3-4,7-8,10-11,14-15,19H,2,5-6,9H2,1H3/t14-,15+,19?
InChIKeyDIAQOHBBJOBUSI-RTHVDDQRSA-N
XLogP4.62
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91511427
(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91024110
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90726045
(1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91212310
3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91526464
(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 91265950
(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697
2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile
CID 90923004
(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
(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-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90914639

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (CID 90822543) is (1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is CCc1ccc(-c2ccc(Cl)cn2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is DIAQOHBBJOBUSI-RTHVDDQRSA-N. The full InChI is InChI=1S/C21H20ClNO2/c1-2-12-3-4-13(18-8-7-16(22)11-23-18)10-17(12)19-20(24)14-5-6-15(9-14)21(19)25/h3-4,7-8,10-11,14-15,19H,2,5-6,9H2,1H3/t14-,15+,19?.
What are the key properties of (1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
(1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 353.85 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 90822543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).