2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one

C20H18ClFO3 — CID 58061197

IUPAC2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCc1ccc(Oc2ccc(F)cc2Cl)cc1C1=C(O)CCCC1=O
InChIInChI=1S/C20H18ClFO3/c1-2-12-6-8-14(25-19-9-7-13(22)10-16(19)21)11-15(12)20-17(23)4-3-5-18(20)24/h6-11,23H,2-5H2,1H3
InChIKeyLTBSUIWKZGMKCO-UHFFFAOYSA-N
MW360.81 g/mol
LogP5.86
Rot. Bonds4

About 2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one

2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 58061197) has the molecular formula C20H18ClFO3 and a molecular weight of 360.81 g/mol. Its IUPAC name is 2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID58061197
Molecular FormulaC20H18ClFO3
Molecular Weight360.81 g/mol
Exact Mass360.09
IUPAC Name2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCc1ccc(Oc2ccc(F)cc2Cl)cc1C1=C(O)CCCC1=O
InChIInChI=1S/C20H18ClFO3/c1-2-12-6-8-14(25-19-9-7-13(22)10-16(19)21)11-15(12)20-17(23)4-3-5-18(20)24/h6-11,23H,2-5H2,1H3
InChIKeyLTBSUIWKZGMKCO-UHFFFAOYSA-N
XLogP5.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.81
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one (CID 58061197) is 2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one is CCc1ccc(Oc2ccc(F)cc2Cl)cc1C1=C(O)CCCC1=O.
What is the InChIKey of 2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is LTBSUIWKZGMKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFO3/c1-2-12-6-8-14(25-19-9-7-13(22)10-16(19)21)11-15(12)20-17(23)4-3-5-18(20)24/h6-11,23H,2-5H2,1H3.
What are the key properties of 2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one?
2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 360.81 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 58061197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).