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

C20H16ClF3O3 — CID 58061448

IUPAC2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)CCC1=O
InChIInChI=1S/C20H16ClF3O3/c1-2-11-3-5-13(10-14(11)19-16(25)6-7-17(19)26)27-18-8-4-12(9-15(18)21)20(22,23)24/h3-5,8-10,25H,2,6-7H2,1H3
InChIKeyODMHYGHAYYFDAI-UHFFFAOYSA-N
MW396.79 g/mol
LogP6.35
Rot. Bonds4

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

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 58061448) has the molecular formula C20H16ClF3O3 and a molecular weight of 396.79 g/mol. Its IUPAC name is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
PubChem CID58061448
Molecular FormulaC20H16ClF3O3
Molecular Weight396.79 g/mol
Exact Mass396.07
IUPAC Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)CCC1=O
InChIInChI=1S/C20H16ClF3O3/c1-2-11-3-5-13(10-14(11)19-16(25)6-7-17(19)26)27-18-8-4-12(9-15(18)21)20(22,23)24/h3-5,8-10,25H,2,6-7H2,1H3
InChIKeyODMHYGHAYYFDAI-UHFFFAOYSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.79
LogP ≤ 56.35
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-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (CID 58061448) is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one is CCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)CCC1=O.
What is the InChIKey of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is ODMHYGHAYYFDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3O3/c1-2-11-3-5-13(10-14(11)19-16(25)6-7-17(19)26)27-18-8-4-12(9-15(18)21)20(22,23)24/h3-5,8-10,25H,2,6-7H2,1H3.
What are the key properties of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 396.79 g/mol, XLogP of 6.35, 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-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 58061448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).