3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

C22H20ClFO3 — CID 54741300

IUPAC3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2ccc(F)cc2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H20ClFO3/c1-13-11-17(14-5-7-15(24)8-6-14)18(23)12-16(13)19-20(25)22(27-21(19)26)9-3-2-4-10-22/h5-8,11-12,25H,2-4,9-10H2,1H3
InChIKeyVHZFVXBOGSBUDR-UHFFFAOYSA-N
MW386.85 g/mol
LogP5.98
Rot. Bonds2

About 3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 54741300) has the molecular formula C22H20ClFO3 and a molecular weight of 386.85 g/mol. Its IUPAC name is 3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID54741300
Molecular FormulaC22H20ClFO3
Molecular Weight386.85 g/mol
Exact Mass386.11
IUPAC Name3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2ccc(F)cc2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H20ClFO3/c1-13-11-17(14-5-7-15(24)8-6-14)18(23)12-16(13)19-20(25)22(27-21(19)26)9-3-2-4-10-22/h5-8,11-12,25H,2-4,9-10H2,1H3
InChIKeyVHZFVXBOGSBUDR-UHFFFAOYSA-N
XLogP5.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.85
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 54741300) is 3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is Cc1cc(-c2ccc(F)cc2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is VHZFVXBOGSBUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFO3/c1-13-11-17(14-5-7-15(24)8-6-14)18(23)12-16(13)19-20(25)22(27-21(19)26)9-3-2-4-10-22/h5-8,11-12,25H,2-4,9-10H2,1H3.
What are the key properties of 3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 386.85 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54741300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).