3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one

C21H19FO3 — CID 54721428

IUPAC3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one
SMILESCc1ccc(-c2cccc(F)c2)cc1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C21H19FO3/c1-13-7-8-15(14-5-4-6-16(22)11-14)12-17(13)18-19(23)21(25-20(18)24)9-2-3-10-21/h4-8,11-12,23H,2-3,9-10H2,1H3
InChIKeyMQWLNEHPUFZZHW-UHFFFAOYSA-N
MW338.38 g/mol
LogP4.94
Rot. Bonds2

About 3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one

3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one (PubChem CID 54721428) has the molecular formula C21H19FO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one
PubChem CID54721428
Molecular FormulaC21H19FO3
Molecular Weight338.38 g/mol
Exact Mass338.13
IUPAC Name3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one
SMILESCc1ccc(-c2cccc(F)c2)cc1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C21H19FO3/c1-13-7-8-15(14-5-4-6-16(22)11-14)12-17(13)18-19(23)21(25-20(18)24)9-2-3-10-21/h4-8,11-12,23H,2-3,9-10H2,1H3
InChIKeyMQWLNEHPUFZZHW-UHFFFAOYSA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one?
The IUPAC name of 3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one (CID 54721428) is 3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one is Cc1ccc(-c2cccc(F)c2)cc1C1=C(O)C2(CCCC2)OC1=O.
What is the InChIKey of 3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one?
The InChIKey is MQWLNEHPUFZZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO3/c1-13-7-8-15(14-5-4-6-16(22)11-14)12-17(13)18-19(23)21(25-20(18)24)9-2-3-10-21/h4-8,11-12,23H,2-3,9-10H2,1H3.
What are the key properties of 3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one?
3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one has a molecular weight of 338.38 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 54721428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).