2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one

C20H15ClF4O2 — CID 58502812

IUPAC2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2F)cc1C1=C(O)CCC1=O
InChIInChI=1S/C20H15ClF4O2/c1-2-10-3-4-11(9-13(10)17-15(26)7-8-16(17)27)12-5-6-14(21)18(19(12)22)20(23,24)25/h3-6,9,26H,2,7-8H2,1H3
InChIKeySGLOEHWARHSCTN-UHFFFAOYSA-N
MW398.78 g/mol
LogP6.36
Rot. Bonds3

About 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one

2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 58502812) has the molecular formula C20H15ClF4O2 and a molecular weight of 398.78 g/mol. Its IUPAC name is 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
PubChem CID58502812
Molecular FormulaC20H15ClF4O2
Molecular Weight398.78 g/mol
Exact Mass398.07
IUPAC Name2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2F)cc1C1=C(O)CCC1=O
InChIInChI=1S/C20H15ClF4O2/c1-2-10-3-4-11(9-13(10)17-15(26)7-8-16(17)27)12-5-6-14(21)18(19(12)22)20(23,24)25/h3-6,9,26H,2,7-8H2,1H3
InChIKeySGLOEHWARHSCTN-UHFFFAOYSA-N
XLogP6.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.78
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-[4-Chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
CID 58079327
1-[5-[[2,6-Dichloro-4-(trifluoromethyl)phenyl]methyl]-2-fluorophenyl]-5-hydroxy-5-methylhexan-2-one
CID 58459036
2-[5-(4-Chloro-3-fluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502792
2-[5-(5-Chloro-2,4-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502793
2-[5-(4-Chloro-2-fluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502800
2-[2-Ethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502801
2-[5-(4-Chloro-2,3-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502805
2-[5-(2,4-Dichloro-3-fluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502806
2-[5-(4-Chloro-2,6-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502809
2-[5-(3,4-Dichloro-2-fluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502810
2-[5-(4-Chloro-3,5-difluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502811
2-[5-[4-Chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502814

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (CID 58502812) is 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one is CCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2F)cc1C1=C(O)CCC1=O.
What is the InChIKey of 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is SGLOEHWARHSCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4O2/c1-2-10-3-4-11(9-13(10)17-15(26)7-8-16(17)27)12-5-6-14(21)18(19(12)22)20(23,24)25/h3-6,9,26H,2,7-8H2,1H3.
What are the key properties of 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 398.78 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 58502812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).