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

C42H38Cl2O10 — CID 158913009

IUPACacetyl 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
SMILESCC(=O)OC(C)=O.CC(=O)OC1=C(c2c(C)cc(Cl)cc2C)C(=O)OC1c1ccccc1.Cc1cc(Cl)cc(C)c1C1=C(O)C(c2ccccc2)OC1=O
InChIInChI=1S/C20H17ClO4.C18H15ClO3.C4H6O3/c1-11-9-15(21)10-12(2)16(11)17-19(24-13(3)22)18(25-20(17)23)14-7-5-4-6-8-14;1-10-8-13(19)9-11(2)14(10)15-16(20)17(22-18(15)21)12-6-4-3-5-7-12;1-3(5)7-4(2)6/h4-10,18H,1-3H3;3-9,17,20H,1-2H3;1-2H3
InChIKeyJGWPIKYYQSHBHK-UHFFFAOYSA-N
MW773.66 g/mol
LogP9.15
Rot. Bonds5

About 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

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 (PubChem CID 158913009) has the molecular formula C42H38Cl2O10 and a molecular weight of 773.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetyl 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
PubChem CID158913009
Molecular FormulaC42H38Cl2O10
Molecular Weight773.66 g/mol
Exact Mass772.18
IUPAC Nameacetyl 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
SMILESCC(=O)OC(C)=O.CC(=O)OC1=C(c2c(C)cc(Cl)cc2C)C(=O)OC1c1ccccc1.Cc1cc(Cl)cc(C)c1C1=C(O)C(c2ccccc2)OC1=O
InChIInChI=1S/C20H17ClO4.C18H15ClO3.C4H6O3/c1-11-9-15(21)10-12(2)16(11)17-19(24-13(3)22)18(25-20(17)23)14-7-5-4-6-8-14;1-10-8-13(19)9-11(2)14(10)15-16(20)17(22-18(15)21)12-6-4-3-5-7-12;1-3(5)7-4(2)6/h4-10,18H,1-3H3;3-9,17,20H,1-2H3;1-2H3
InChIKeyJGWPIKYYQSHBHK-UHFFFAOYSA-N
XLogP9.15
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.66
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-amino-3-hydroxy-2-phenyl-2H-furan-5-one
CID 71437125
[4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate
CID 149327771
[(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 54699116
3-chloro-4-methyl-2-phenyl-2H-furan-5-one
CID 10560334
(2R)-4-methyl-3-[(2R)-4-methyl-5-oxo-2-phenyl-2H-furan-3-yl]-2-phenyl-2H-furan-5-one
CID 102397882
[4-(7-methyl-2-phenyl-2H-chromen-3-yl)phenyl] acetate
CID 58336698
(6-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-5-yl) acetate
CID 86015386
4-hydroxy-1-phenyl-1H-benzo[f][2]benzofuran-3-one
CID 132530161
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
1-chloro-2-methylbenzene;phenyl acetate
CID 160646986
[(2R,3S,6R)-1-acetyl-3,5-dimethyl-2,6-diphenyl-3,6-dihydro-2H-pyridin-4-yl] acetate
CID 7368645
[(2S,3R,6R)-1-acetyl-3,5-dimethyl-2,6-diphenyl-3,6-dihydro-2H-pyridin-4-yl] acetate
CID 7368646

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC(C)=O.CC(=O)OC1=C(c2c(C)cc(Cl)cc2C)C(=O)OC1c1ccccc1.Cc1cc(Cl)cc(C)c1C1=C(O)C(c2ccccc2)OC1=O.
What is the InChIKey of 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?
The InChIKey is JGWPIKYYQSHBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO4.C18H15ClO3.C4H6O3/c1-11-9-15(21)10-12(2)16(11)17-19(24-13(3)22)18(25-20(17)23)14-7-5-4-6-8-14;1-10-8-13(19)9-11(2)14(10)15-16(20)17(22-18(15)21)12-6-4-3-5-7-12;1-3(5)7-4(2)6/h4-10,18H,1-3H3;3-9,17,20H,1-2H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 773.66 g/mol, XLogP of 9.15, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158913009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).