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

C20H16ClF3O2 — CID 58502814

IUPAC2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)CCC1=O
InChIInChI=1S/C20H16ClF3O2/c1-2-11-3-4-12(9-14(11)19-17(25)7-8-18(19)26)13-5-6-16(21)15(10-13)20(22,23)24/h3-6,9-10,25H,2,7-8H2,1H3
InChIKeyRUOOHMZMUQBFHK-UHFFFAOYSA-N
MW380.79 g/mol
LogP6.22
Rot. Bonds3

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

2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 58502814) has the molecular formula C20H16ClF3O2 and a molecular weight of 380.79 g/mol. Its IUPAC name is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
PubChem CID58502814
Molecular FormulaC20H16ClF3O2
Molecular Weight380.79 g/mol
Exact Mass380.08
IUPAC Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)CCC1=O
InChIInChI=1S/C20H16ClF3O2/c1-2-11-3-4-12(9-14(11)19-17(25)7-8-18(19)26)13-5-6-16(21)15(10-13)20(22,23)24/h3-6,9-10,25H,2,7-8H2,1H3
InChIKeyRUOOHMZMUQBFHK-UHFFFAOYSA-N
XLogP6.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.79
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (CID 58502814) is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one is CCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)CCC1=O.
What is the InChIKey of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is RUOOHMZMUQBFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3O2/c1-2-11-3-4-12(9-14(11)19-17(25)7-8-18(19)26)13-5-6-16(21)15(10-13)20(22,23)24/h3-6,9-10,25H,2,7-8H2,1H3.
What are the key properties of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 380.79 g/mol, XLogP of 6.22, 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-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 58502814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).