acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate

C52H52Cl2N2O12 — CID 161012729

IUPACacetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
SMILESCC(=O)OC(C)=O.CC(=O)OC1=C(c2ccc(Cl)cc2C)C(=O)OC12CCC(=NOCc1ccccc1)CC2.Cc1cc(Cl)ccc1C1=C(O)C2(CCC(=NOCc3ccccc3)CC2)OC1=O
InChIInChI=1S/C25H24ClNO5.C23H22ClNO4.C4H6O3/c1-16-14-19(26)8-9-21(16)22-23(31-17(2)28)25(32-24(22)29)12-10-20(11-13-25)27-30-15-18-6-4-3-5-7-18;1-15-13-17(24)7-8-19(15)20-21(26)23(29-22(20)27)11-9-18(10-12-23)25-28-14-16-5-3-2-4-6-16;1-3(5)7-4(2)6/h3-9,14H,10-13,15H2,1-2H3;2-8,13,26H,9-12,14H2,1H3;1-2H3/b27-20-;25-18-;
InChIKeyTXILHITWUXIAFY-NJYDGJFSSA-N
MW967.90 g/mol
LogP10.82
Rot. Bonds9

About acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate

acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate (PubChem CID 161012729) has the molecular formula C52H52Cl2N2O12 and a molecular weight of 967.90 g/mol. Its IUPAC name is acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate.

Molecular Properties

Compound Nameacetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
PubChem CID161012729
Molecular FormulaC52H52Cl2N2O12
Molecular Weight967.90 g/mol
Exact Mass966.29
IUPAC Nameacetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
SMILESCC(=O)OC(C)=O.CC(=O)OC1=C(c2ccc(Cl)cc2C)C(=O)OC12CCC(=NOCc1ccccc1)CC2.Cc1cc(Cl)ccc1C1=C(O)C2(CCC(=NOCc3ccccc3)CC2)OC1=O
InChIInChI=1S/C25H24ClNO5.C23H22ClNO4.C4H6O3/c1-16-14-19(26)8-9-21(16)22-23(31-17(2)28)25(32-24(22)29)12-10-20(11-13-25)27-30-15-18-6-4-3-5-7-18;1-15-13-17(24)7-8-19(15)20-21(26)23(29-22(20)27)11-9-18(10-12-23)25-28-14-16-5-3-2-4-6-16;1-3(5)7-4(2)6/h3-9,14H,10-13,15H2,1-2H3;2-8,13,26H,9-12,14H2,1H3;1-2H3/b27-20-;25-18-;
InChIKeyTXILHITWUXIAFY-NJYDGJFSSA-N
XLogP10.82
TPSA185.68 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.90
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[3-(2,4-dichlorophenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 66797755
3-(2,4-dichlorophenyl)-4-hydroxy-1,8,12-trioxaspiro[4.9]tetradec-3-en-2-one
CID 143282222
benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate
CID 86675003
(3E)-6-chloro-3-[(3Z)-3-phenylmethoxyimino-1H-inden-2-ylidene]-1H-indol-2-one
CID 172930005
1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine
CID 89297713
acetyl acetate;4-(4-chloro-2,6-dimethylphenyl)-3-hydroxy-2-phenyl-2H-furan-5-one;[4-(4-chloro-2,6-dimethylphenyl)-5-oxo-2-phenyl-2H-furan-3-yl] acetate
CID 158913009
3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 59159696
9-(4-chloro-2-methylphenyl)-8-hydroxy-3-oxaspiro[5.5]undec-8-en-10-one
CID 59400570
3-(2,5-dichlorophenyl)-4-hydroxy-5-methyl-5-phenylfuran-2-one
CID 54721464
(4-chloro-2-methylphenyl)methyl acetate
CID 91715961
N-[(4-chlorophenyl)methoxy]piperidin-4-imine
CID 21259128
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 67374647

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate?
The IUPAC name of acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate (CID 161012729) is acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate.
What is the SMILES notation for acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate?
The canonical SMILES for acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate is CC(=O)OC(C)=O.CC(=O)OC1=C(c2ccc(Cl)cc2C)C(=O)OC12CCC(=NOCc1ccccc1)CC2.Cc1cc(Cl)ccc1C1=C(O)C2(CCC(=NOCc3ccccc3)CC2)OC1=O.
What is the InChIKey of acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate?
The InChIKey is TXILHITWUXIAFY-NJYDGJFSSA-N. The full InChI is InChI=1S/C25H24ClNO5.C23H22ClNO4.C4H6O3/c1-16-14-19(26)8-9-21(16)22-23(31-17(2)28)25(32-24(22)29)12-10-20(11-13-25)27-30-15-18-6-4-3-5-7-18;1-15-13-17(24)7-8-19(15)20-21(26)23(29-22(20)27)11-9-18(10-12-23)25-28-14-16-5-3-2-4-6-16;1-3(5)7-4(2)6/h3-9,14H,10-13,15H2,1-2H3;2-8,13,26H,9-12,14H2,1H3;1-2H3/b27-20-;25-18-;.
What are the key properties of acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate?
acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate has a molecular weight of 967.90 g/mol, XLogP of 10.82, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;3-(4-chloro-2-methylphenyl)-4-hydroxy-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-2-one;[3-(4-chloro-2-methylphenyl)-2-oxo-8-phenylmethoxyimino-1-oxaspiro[4.5]dec-3-en-4-yl] acetate is sourced from PubChem (CID 161012729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).