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

C22H22ClNO3 — CID 59159696

IUPAC3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2ccc(N)cc2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H22ClNO3/c1-13-11-17(14-5-7-15(24)8-6-14)18(23)12-16(13)19-20(25)22(27-21(19)26)9-3-2-4-10-22/h5-8,11-12,25H,2-4,9-10,24H2,1H3
InChIKeyGISSBRCADCUJRA-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.43
Rot. Bonds2

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

3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 59159696) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID59159696
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2ccc(N)cc2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C22H22ClNO3/c1-13-11-17(14-5-7-15(24)8-6-14)18(23)12-16(13)19-20(25)22(27-21(19)26)9-3-2-4-10-22/h5-8,11-12,25H,2-4,9-10,24H2,1H3
InChIKeyGISSBRCADCUJRA-UHFFFAOYSA-N
XLogP5.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[5-Chloro-4-(4-fluoro-3-nitrophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 59159805
N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]methanesulfonamide
CID 59159806
N-[4'-(4-Amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2'-chloro-5'-methylbiphenyl-3-yl]methane sulphonamide
CID 25154467
3-[5-Chloro-4-[4-(dimethylamino)phenyl]-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 54741298
3-[5-Chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 54741299
3'-[5-Chloro-2-methyl-4-(4-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one
CID 59159661
N-[2'-Chloro-4'-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5'-methylbiphenyl-3-yl]methanesulfonamide
CID 59159662
N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]-1-phenylmethanesulfonamide
CID 59159672
3-[4-(3-Aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 59159673
3-(2-Chloro-4',5-dimethyl-3'-nitrobiphenyl-4-yl)-4-hydroxy-1-oxaspiro[4.5]-dec-3-en-2-one
CID 59159675
N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide
CID 59159699
N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide
CID 59159710

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 59159696) is 3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is Cc1cc(-c2ccc(N)cc2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is GISSBRCADCUJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-13-11-17(14-5-7-15(24)8-6-14)18(23)12-16(13)19-20(25)22(27-21(19)26)9-3-2-4-10-22/h5-8,11-12,25H,2-4,9-10,24H2,1H3.
What are the key properties of 3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 383.88 g/mol, XLogP of 5.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59159696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).