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

C20H16ClF3O3 — CID 91083892

IUPAC2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)c(Cl)c2)cc1C1C(=O)CCC1=O
InChIInChI=1S/C20H16ClF3O3/c1-2-11-3-4-12(9-14(11)19-17(25)7-8-18(19)26)27-13-5-6-15(16(21)10-13)20(22,23)24/h3-6,9-10,19H,2,7-8H2,1H3
InChIKeyQSLUDUACLRDSFQ-UHFFFAOYSA-N
MW396.79 g/mol
LogP5.73
Rot. Bonds4

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

2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione (PubChem CID 91083892) has the molecular formula C20H16ClF3O3 and a molecular weight of 396.79 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione
PubChem CID91083892
Molecular FormulaC20H16ClF3O3
Molecular Weight396.79 g/mol
Exact Mass396.07
IUPAC Name2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)c(Cl)c2)cc1C1C(=O)CCC1=O
InChIInChI=1S/C20H16ClF3O3/c1-2-11-3-4-12(9-14(11)19-17(25)7-8-18(19)26)27-13-5-6-15(16(21)10-13)20(22,23)24/h3-6,9-10,19H,2,7-8H2,1H3
InChIKeyQSLUDUACLRDSFQ-UHFFFAOYSA-N
XLogP5.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.79
LogP ≤ 55.73
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 2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione?
The IUPAC name of 2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione (CID 91083892) is 2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione.
What is the SMILES notation for 2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione?
The canonical SMILES for 2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione is CCc1ccc(Oc2ccc(C(F)(F)F)c(Cl)c2)cc1C1C(=O)CCC1=O.
What is the InChIKey of 2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione?
The InChIKey is QSLUDUACLRDSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3O3/c1-2-11-3-4-12(9-14(11)19-17(25)7-8-18(19)26)27-13-5-6-15(16(21)10-13)20(22,23)24/h3-6,9-10,19H,2,7-8H2,1H3.
What are the key properties of 2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione?
2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione has a molecular weight of 396.79 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]cyclopentane-1,3-dione is sourced from PubChem (CID 91083892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).