4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one

C26H26ClF3O2 — CID 77180117

IUPAC4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one
SMILESCCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)CC2CCC(CC2)CC1=O
InChIInChI=1S/C26H26ClF3O2/c1-2-17-7-8-18(19-9-10-22(27)21(14-19)26(28,29)30)13-20(17)25-23(31)11-15-3-4-16(6-5-15)12-24(25)32/h7-10,13-16,31H,2-6,11-12H2,1H3
InChIKeyCHBGPJBDOMYVLC-UHFFFAOYSA-N
MW462.94 g/mol
LogP8.03
Rot. Bonds3

About 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one

4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one (PubChem CID 77180117) has the molecular formula C26H26ClF3O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one.

Molecular Properties

Compound Name4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one
PubChem CID77180117
Molecular FormulaC26H26ClF3O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Name4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one
SMILESCCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)CC2CCC(CC2)CC1=O
InChIInChI=1S/C26H26ClF3O2/c1-2-17-7-8-18(19-9-10-22(27)21(14-19)26(28,29)30)13-20(17)25-23(31)11-15-3-4-16(6-5-15)12-24(25)32/h7-10,13-16,31H,2-6,11-12H2,1H3
InChIKeyCHBGPJBDOMYVLC-UHFFFAOYSA-N
XLogP8.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,6R)-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 153010999
(1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509681
1,2-dichloro-4-[4-chloro-3-(trifluoromethyl)phenyl]benzene
CID 118805005
2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502799
4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione
CID 70670340
4-tert-butyl-6-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
CID 173101027
2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
CID 90122795
4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 77178053
3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76807970
(1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667772
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061174
(1S,5S)-3-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-(ethoxymethyl)-4-hydroxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 70670108

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one?
The IUPAC name of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one (CID 77180117) is 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one.
What is the SMILES notation for 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one?
The canonical SMILES for 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one is CCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)CC2CCC(CC2)CC1=O.
What is the InChIKey of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one?
The InChIKey is CHBGPJBDOMYVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3O2/c1-2-17-7-8-18(19-9-10-22(27)21(14-19)26(28,29)30)13-20(17)25-23(31)11-15-3-4-16(6-5-15)12-24(25)32/h7-10,13-16,31H,2-6,11-12H2,1H3.
What are the key properties of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one?
4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one has a molecular weight of 462.94 g/mol, XLogP of 8.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one is sourced from PubChem (CID 77180117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).