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

C19H16ClFO2 — CID 66990425

IUPAC2-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1C(=O)CCC1=O
InChIInChI=1S/C19H16ClFO2/c1-2-11-3-4-12(14-6-5-13(20)10-16(14)21)9-15(11)19-17(22)7-8-18(19)23/h3-6,9-10,19H,2,7-8H2,1H3
InChIKeyDCURMCZXVPVINV-UHFFFAOYSA-N
MW330.79 g/mol
LogP4.72
Rot. Bonds3

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

2-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione (PubChem CID 66990425) has the molecular formula C19H16ClFO2 and a molecular weight of 330.79 g/mol. Its IUPAC name is 2-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione
PubChem CID66990425
Molecular FormulaC19H16ClFO2
Molecular Weight330.79 g/mol
Exact Mass330.08
IUPAC Name2-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1C(=O)CCC1=O
InChIInChI=1S/C19H16ClFO2/c1-2-11-3-4-12(14-6-5-13(20)10-16(14)21)9-15(11)19-17(22)7-8-18(19)23/h3-6,9-10,19H,2,7-8H2,1H3
InChIKeyDCURMCZXVPVINV-UHFFFAOYSA-N
XLogP4.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione?
The IUPAC name of 2-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione (CID 66990425) is 2-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione.
What is the SMILES notation for 2-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione?
The canonical SMILES for 2-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione is CCc1ccc(-c2ccc(Cl)cc2F)cc1C1C(=O)CCC1=O.
What is the InChIKey of 2-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione?
The InChIKey is DCURMCZXVPVINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO2/c1-2-11-3-4-12(14-6-5-13(20)10-16(14)21)9-15(11)19-17(22)7-8-18(19)23/h3-6,9-10,19H,2,7-8H2,1H3.
What are the key properties of 2-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione?
2-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione has a molecular weight of 330.79 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]cyclopentane-1,3-dione is sourced from PubChem (CID 66990425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).