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

C22H20Cl2O3 — CID 123999273

IUPAC(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H20Cl2O3/c1-2-12-5-7-16(27-19-8-6-15(23)10-18(19)24)11-17(12)20-21(25)13-3-4-14(9-13)22(20)26/h5-8,10-11,13-14,20H,2-4,9H2,1H3/t13-,14+,20?
InChIKeyHBYDOXLVWQBBKY-RAKKMVLPSA-N
MW403.31 g/mol
LogP6.00
Rot. Bonds4

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

(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 123999273) has the molecular formula C22H20Cl2O3 and a molecular weight of 403.31 g/mol. Its IUPAC name is (1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID123999273
Molecular FormulaC22H20Cl2O3
Molecular Weight403.31 g/mol
Exact Mass402.08
IUPAC Name(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H20Cl2O3/c1-2-12-5-7-16(27-19-8-6-15(23)10-18(19)24)11-17(12)20-21(25)13-3-4-14(9-13)22(20)26/h5-8,10-11,13-14,20H,2-4,9H2,1H3/t13-,14+,20?
InChIKeyHBYDOXLVWQBBKY-RAKKMVLPSA-N
XLogP6.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 56.00
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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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (CID 123999273) is (1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is CCc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is HBYDOXLVWQBBKY-RAKKMVLPSA-N. The full InChI is InChI=1S/C22H20Cl2O3/c1-2-12-5-7-16(27-19-8-6-15(23)10-18(19)24)11-17(12)20-21(25)13-3-4-14(9-13)22(20)26/h5-8,10-11,13-14,20H,2-4,9H2,1H3/t13-,14+,20?.
What are the key properties of (1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 403.31 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 123999273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).