4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

C26H24ClF3O3 — CID 58061461

IUPAC4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C26H24ClF3O3/c1-2-13-7-9-17(33-20-10-8-16(11-19(20)27)26(28,29)30)12-18(13)23-24(31)21-14-3-4-15(6-5-14)22(21)25(23)32/h7-12,14-15,21-22,31H,2-6H2,1H3
InChIKeySGFDSFOYHPZXCP-UHFFFAOYSA-N
MW476.92 g/mol
LogP7.62
Rot. Bonds4

About 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (PubChem CID 58061461) has the molecular formula C26H24ClF3O3 and a molecular weight of 476.92 g/mol. Its IUPAC name is 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.

Molecular Properties

Compound Name4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
PubChem CID58061461
Molecular FormulaC26H24ClF3O3
Molecular Weight476.92 g/mol
Exact Mass476.14
IUPAC Name4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C26H24ClF3O3/c1-2-13-7-9-17(33-20-10-8-16(11-19(20)27)26(28,29)30)12-18(13)23-24(31)21-14-3-4-15(6-5-14)22(21)25(23)32/h7-12,14-15,21-22,31H,2-6H2,1H3
InChIKeySGFDSFOYHPZXCP-UHFFFAOYSA-N
XLogP7.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The IUPAC name of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (CID 58061461) is 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.
What is the SMILES notation for 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The canonical SMILES for 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is CCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The InChIKey is SGFDSFOYHPZXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3O3/c1-2-13-7-9-17(33-20-10-8-16(11-19(20)27)26(28,29)30)12-18(13)23-24(31)21-14-3-4-15(6-5-14)22(21)25(23)32/h7-12,14-15,21-22,31H,2-6H2,1H3.
What are the key properties of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one has a molecular weight of 476.92 g/mol, XLogP of 7.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is sourced from PubChem (CID 58061461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).