3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one

C22H21ClFNO2 — CID 58436310

IUPAC3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1c(-c2ccc(F)cc2)ccc(Cl)c1C1=C(O)C2(CCCCC2)NC1=O
InChIInChI=1S/C22H21ClFNO2/c1-13-16(14-5-7-15(24)8-6-14)9-10-17(23)18(13)19-20(26)22(25-21(19)27)11-3-2-4-12-22/h5-10,26H,2-4,11-12H2,1H3,(H,25,27)
InChIKeyPJJUXFMEZVHITE-UHFFFAOYSA-N
MW385.87 g/mol
LogP5.56
Rot. Bonds2

About 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one

3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 58436310) has the molecular formula C22H21ClFNO2 and a molecular weight of 385.87 g/mol. Its IUPAC name is 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID58436310
Molecular FormulaC22H21ClFNO2
Molecular Weight385.87 g/mol
Exact Mass385.12
IUPAC Name3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1c(-c2ccc(F)cc2)ccc(Cl)c1C1=C(O)C2(CCCCC2)NC1=O
InChIInChI=1S/C22H21ClFNO2/c1-13-16(14-5-7-15(24)8-6-14)9-10-17(23)18(13)19-20(26)22(25-21(19)27)11-3-2-4-12-22/h5-10,26H,2-4,11-12H2,1H3,(H,25,27)
InChIKeyPJJUXFMEZVHITE-UHFFFAOYSA-N
XLogP5.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one (CID 58436310) is 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one is Cc1c(-c2ccc(F)cc2)ccc(Cl)c1C1=C(O)C2(CCCCC2)NC1=O.
What is the InChIKey of 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is PJJUXFMEZVHITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO2/c1-13-16(14-5-7-15(24)8-6-14)9-10-17(23)18(13)19-20(26)22(25-21(19)27)11-3-2-4-12-22/h5-10,26H,2-4,11-12H2,1H3,(H,25,27).
What are the key properties of 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 385.87 g/mol, XLogP of 5.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58436310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).