4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione

C24H22Cl2O3 — CID 91418250

IUPAC4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C24H22Cl2O3/c1-2-12-5-7-16(29-19-8-6-15(25)10-18(19)26)11-17(12)22-23(27)20-13-3-4-14(9-13)21(20)24(22)28/h5-8,10-11,13-14,20-22H,2-4,9H2,1H3
InChIKeyKKKBQWJZUSOIOC-UHFFFAOYSA-N
MW429.34 g/mol
LogP6.25
Rot. Bonds4

About 4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione

4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 91418250) has the molecular formula C24H22Cl2O3 and a molecular weight of 429.34 g/mol. Its IUPAC name is 4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID91418250
Molecular FormulaC24H22Cl2O3
Molecular Weight429.34 g/mol
Exact Mass428.09
IUPAC Name4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C24H22Cl2O3/c1-2-12-5-7-16(29-19-8-6-15(25)10-18(19)26)11-17(12)22-23(27)20-13-3-4-14(9-13)21(20)24(22)28/h5-8,10-11,13-14,20-22H,2-4,9H2,1H3
InChIKeyKKKBQWJZUSOIOC-UHFFFAOYSA-N
XLogP6.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123999273
4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91399155
4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91246969
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91414693
2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione
CID 123193312
4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91370093
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 123294870
(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 123846948
3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 90888103
4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91295041
4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 90789385
4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91211692

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione (CID 91418250) is 4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione is CCc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of 4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is KKKBQWJZUSOIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2O3/c1-2-12-5-7-16(29-19-8-6-15(25)10-18(19)26)11-17(12)22-23(27)20-13-3-4-14(9-13)21(20)24(22)28/h5-8,10-11,13-14,20-22H,2-4,9H2,1H3.
What are the key properties of 4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 429.34 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 91418250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).