9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one

C24H24ClFO4 — CID 58061135

IUPAC9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
SMILESCCc1ccc(Oc2ccc(Cl)c(F)c2)cc1C1=C(O)CC2(CCOCC2)CC1=O
InChIInChI=1S/C24H24ClFO4/c1-2-15-3-4-16(30-17-5-6-19(25)20(26)12-17)11-18(15)23-21(27)13-24(14-22(23)28)7-9-29-10-8-24/h3-6,11-12,27H,2,7-10,13-14H2,1H3
InChIKeyLLZRVJATMIZLPG-UHFFFAOYSA-N
MW430.90 g/mol
LogP6.26
Rot. Bonds4

About 9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one

9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one (PubChem CID 58061135) has the molecular formula C24H24ClFO4 and a molecular weight of 430.90 g/mol. Its IUPAC name is 9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one.

Molecular Properties

Compound Name9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
PubChem CID58061135
Molecular FormulaC24H24ClFO4
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
SMILESCCc1ccc(Oc2ccc(Cl)c(F)c2)cc1C1=C(O)CC2(CCOCC2)CC1=O
InChIInChI=1S/C24H24ClFO4/c1-2-15-3-4-16(30-17-5-6-19(25)20(26)12-17)11-18(15)23-21(27)13-24(14-22(23)28)7-9-29-10-8-24/h3-6,11-12,27H,2,7-10,13-14H2,1H3
InChIKeyLLZRVJATMIZLPG-UHFFFAOYSA-N
XLogP6.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The IUPAC name of 9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one (CID 58061135) is 9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one.
What is the SMILES notation for 9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The canonical SMILES for 9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one is CCc1ccc(Oc2ccc(Cl)c(F)c2)cc1C1=C(O)CC2(CCOCC2)CC1=O.
What is the InChIKey of 9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
The InChIKey is LLZRVJATMIZLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFO4/c1-2-15-3-4-16(30-17-5-6-19(25)20(26)12-17)11-18(15)23-21(27)13-24(14-22(23)28)7-9-29-10-8-24/h3-6,11-12,27H,2,7-10,13-14H2,1H3.
What are the key properties of 9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one?
9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one has a molecular weight of 430.90 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one is sourced from PubChem (CID 58061135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).