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

C25H24ClFO3 — CID 58061498

IUPAC4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(Oc2ccc(Cl)cc2F)cc1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C25H24ClFO3/c1-2-13-7-9-17(30-20-10-8-16(26)11-19(20)27)12-18(13)23-24(28)21-14-3-4-15(6-5-14)22(21)25(23)29/h7-12,14-15,21-22,28H,2-6H2,1H3
InChIKeySYWTZPHFSGCHEG-UHFFFAOYSA-N
MW426.92 g/mol
LogP6.74
Rot. Bonds4

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

4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (PubChem CID 58061498) has the molecular formula C25H24ClFO3 and a molecular weight of 426.92 g/mol. Its IUPAC name is 4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.

Molecular Properties

Compound Name4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
PubChem CID58061498
Molecular FormulaC25H24ClFO3
Molecular Weight426.92 g/mol
Exact Mass426.14
IUPAC Name4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(Oc2ccc(Cl)cc2F)cc1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C25H24ClFO3/c1-2-13-7-9-17(30-20-10-8-16(26)11-19(20)27)12-18(13)23-24(28)21-14-3-4-15(6-5-14)22(21)25(23)29/h7-12,14-15,21-22,28H,2-6H2,1H3
InChIKeySYWTZPHFSGCHEG-UHFFFAOYSA-N
XLogP6.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.92
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The IUPAC name of 4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (CID 58061498) is 4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.
What is the SMILES notation for 4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The canonical SMILES for 4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is CCc1ccc(Oc2ccc(Cl)cc2F)cc1C1=C(O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The InChIKey is SYWTZPHFSGCHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFO3/c1-2-13-7-9-17(30-20-10-8-16(26)11-19(20)27)12-18(13)23-24(28)21-14-3-4-15(6-5-14)22(21)25(23)29/h7-12,14-15,21-22,28H,2-6H2,1H3.
What are the key properties of 4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one has a molecular weight of 426.92 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is sourced from PubChem (CID 58061498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).