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

C22H19ClFNO5 — CID 59159805

IUPAC3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2ccc(F)c([N+](=O)[O-])c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H19ClFNO5/c1-12-9-15(13-5-6-17(24)18(10-13)25(28)29)16(23)11-14(12)19-20(26)22(30-21(19)27)7-3-2-4-8-22/h5-6,9-11,26H,2-4,7-8H2,1H3
InChIKeyAVKLUSRVEHSSSP-UHFFFAOYSA-N
MW431.85 g/mol
LogP5.89
Rot. Bonds3

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

3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 59159805) has the molecular formula C22H19ClFNO5 and a molecular weight of 431.85 g/mol. Its IUPAC name is 3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID59159805
Molecular FormulaC22H19ClFNO5
Molecular Weight431.85 g/mol
Exact Mass431.09
IUPAC Name3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2ccc(F)c([N+](=O)[O-])c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H19ClFNO5/c1-12-9-15(13-5-6-17(24)18(10-13)25(28)29)16(23)11-14(12)19-20(26)22(30-21(19)27)7-3-2-4-8-22/h5-6,9-11,26H,2-4,7-8H2,1H3
InChIKeyAVKLUSRVEHSSSP-UHFFFAOYSA-N
XLogP5.89
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.85
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 59159805) is 3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is Cc1cc(-c2ccc(F)c([N+](=O)[O-])c2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is AVKLUSRVEHSSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO5/c1-12-9-15(13-5-6-17(24)18(10-13)25(28)29)16(23)11-14(12)19-20(26)22(30-21(19)27)7-3-2-4-8-22/h5-6,9-11,26H,2-4,7-8H2,1H3.
What are the key properties of 3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 431.85 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59159805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).