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

C21H19ClFNO2 — CID 71090912

IUPAC3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCCCC2)C(O)=C1c1cc(-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C21H19ClFNO2/c22-17-9-6-14(13-4-7-15(23)8-5-13)12-16(17)18-19(25)21(24-20(18)26)10-2-1-3-11-21/h4-9,12,25H,1-3,10-11H2,(H,24,26)
InChIKeyNDGPIAGQFSAEEZ-UHFFFAOYSA-N
MW371.84 g/mol
LogP5.25
Rot. Bonds2

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

3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 71090912) has the molecular formula C21H19ClFNO2 and a molecular weight of 371.84 g/mol. Its IUPAC name is 3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID71090912
Molecular FormulaC21H19ClFNO2
Molecular Weight371.84 g/mol
Exact Mass371.11
IUPAC Name3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCCCC2)C(O)=C1c1cc(-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C21H19ClFNO2/c22-17-9-6-14(13-4-7-15(23)8-5-13)12-16(17)18-19(25)21(24-20(18)26)10-2-1-3-11-21/h4-9,12,25H,1-3,10-11H2,(H,24,26)
InChIKeyNDGPIAGQFSAEEZ-UHFFFAOYSA-N
XLogP5.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.84
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one (CID 71090912) is 3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one is O=C1NC2(CCCCC2)C(O)=C1c1cc(-c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is NDGPIAGQFSAEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO2/c22-17-9-6-14(13-4-7-15(23)8-5-13)12-16(17)18-19(25)21(24-20(18)26)10-2-1-3-11-21/h4-9,12,25H,1-3,10-11H2,(H,24,26).
What are the key properties of 3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 371.84 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(4-fluorophenyl)phenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 71090912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).