2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione

C19H16ClFO3 — CID 123193312

IUPAC2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione
SMILESCCc1ccc(Oc2ccc(Cl)cc2F)cc1C1C(=O)CCC1=O
InChIInChI=1S/C19H16ClFO3/c1-2-11-3-5-13(24-18-8-4-12(20)9-15(18)21)10-14(11)19-16(22)6-7-17(19)23/h3-5,8-10,19H,2,6-7H2,1H3
InChIKeyRAJGVGDZZLUCTB-UHFFFAOYSA-N
MW346.79 g/mol
LogP4.85
Rot. Bonds4

About 2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione

2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione (PubChem CID 123193312) has the molecular formula C19H16ClFO3 and a molecular weight of 346.79 g/mol. Its IUPAC name is 2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione
PubChem CID123193312
Molecular FormulaC19H16ClFO3
Molecular Weight346.79 g/mol
Exact Mass346.08
IUPAC Name2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione
SMILESCCc1ccc(Oc2ccc(Cl)cc2F)cc1C1C(=O)CCC1=O
InChIInChI=1S/C19H16ClFO3/c1-2-11-3-5-13(24-18-8-4-12(20)9-15(18)21)10-14(11)19-16(22)6-7-17(19)23/h3-5,8-10,19H,2,6-7H2,1H3
InChIKeyRAJGVGDZZLUCTB-UHFFFAOYSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 54.85
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-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123999273
2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione
CID 66680479
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91418250
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91414693
4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91399155
4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 90699639
4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123874161
2-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]cyclopentane-1,3-dione
CID 123577163
4-chloro-1-(4-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 142784638
3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91080082
1-[4-(4-chloro-3-ethylphenoxy)-3-fluorophenyl]ethanamine
CID 43247772
2-[2-(4-chloro-2-fluorophenoxy)-4-methoxyphenyl]ethanamine
CID 69464363

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione?
The IUPAC name of 2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione (CID 123193312) is 2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione.
What is the SMILES notation for 2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione?
The canonical SMILES for 2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione is CCc1ccc(Oc2ccc(Cl)cc2F)cc1C1C(=O)CCC1=O.
What is the InChIKey of 2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione?
The InChIKey is RAJGVGDZZLUCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO3/c1-2-11-3-5-13(24-18-8-4-12(20)9-15(18)21)10-14(11)19-16(22)6-7-17(19)23/h3-5,8-10,19H,2,6-7H2,1H3.
What are the key properties of 2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione?
2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione has a molecular weight of 346.79 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione is sourced from PubChem (CID 123193312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).