3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one

C21H18ClFO3 — CID 58436295

IUPAC3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one
SMILESCc1c(-c2ccc(F)cc2)ccc(Cl)c1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C21H18ClFO3/c1-12-15(13-4-6-14(23)7-5-13)8-9-16(22)17(12)18-19(24)21(26-20(18)25)10-2-3-11-21/h4-9,24H,2-3,10-11H2,1H3
InChIKeyFIWSTQMOSHGMBE-UHFFFAOYSA-N
MW372.82 g/mol
LogP5.59
Rot. Bonds2

About 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one

3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one (PubChem CID 58436295) has the molecular formula C21H18ClFO3 and a molecular weight of 372.82 g/mol. Its IUPAC name is 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one
PubChem CID58436295
Molecular FormulaC21H18ClFO3
Molecular Weight372.82 g/mol
Exact Mass372.09
IUPAC Name3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one
SMILESCc1c(-c2ccc(F)cc2)ccc(Cl)c1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C21H18ClFO3/c1-12-15(13-4-6-14(23)7-5-13)8-9-16(22)17(12)18-19(24)21(26-20(18)25)10-2-3-11-21/h4-9,24H,2-3,10-11H2,1H3
InChIKeyFIWSTQMOSHGMBE-UHFFFAOYSA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.82
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one?
The IUPAC name of 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one (CID 58436295) is 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one is Cc1c(-c2ccc(F)cc2)ccc(Cl)c1C1=C(O)C2(CCCC2)OC1=O.
What is the InChIKey of 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one?
The InChIKey is FIWSTQMOSHGMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFO3/c1-12-15(13-4-6-14(23)7-5-13)8-9-16(22)17(12)18-19(24)21(26-20(18)25)10-2-3-11-21/h4-9,24H,2-3,10-11H2,1H3.
What are the key properties of 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one?
3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one has a molecular weight of 372.82 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 58436295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).