3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

C22H23FO3 — CID 163411876

IUPAC3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=CCC(F)C=C2)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H23FO3/c1-14-5-6-16(15-7-9-17(23)10-8-15)13-18(14)19-20(24)22(26-21(19)25)11-3-2-4-12-22/h5-9,13,17,24H,2-4,10-12H2,1H3
InChIKeyABEMZUBRBWDHHB-UHFFFAOYSA-N
MW354.42 g/mol
LogP5.21
Rot. Bonds2

About 3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 163411876) has the molecular formula C22H23FO3 and a molecular weight of 354.42 g/mol. Its IUPAC name is 3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID163411876
Molecular FormulaC22H23FO3
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=CCC(F)C=C2)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H23FO3/c1-14-5-6-16(15-7-9-17(23)10-8-15)13-18(14)19-20(24)22(26-21(19)25)11-3-2-4-12-22/h5-9,13,17,24H,2-4,10-12H2,1H3
InChIKeyABEMZUBRBWDHHB-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 163411876) is 3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is Cc1ccc(C2=CCC(F)C=C2)cc1C1=C(O)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is ABEMZUBRBWDHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO3/c1-14-5-6-16(15-7-9-17(23)10-8-15)13-18(14)19-20(24)22(26-21(19)25)11-3-2-4-12-22/h5-9,13,17,24H,2-4,10-12H2,1H3.
What are the key properties of 3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 354.42 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 163411876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).