bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate

C29H26Cl2O5 — CID 141355000

IUPACbis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate
SMILESCC(C)(Cl)C(=O)c1ccc(C(OC(=O)C(=O)c2ccccc2)c2ccc(C(=O)C(C)(C)Cl)cc2)cc1
InChIInChI=1S/C29H26Cl2O5/c1-28(2,30)25(33)21-14-10-19(11-15-21)24(36-27(35)23(32)18-8-6-5-7-9-18)20-12-16-22(17-13-20)26(34)29(3,4)31/h5-17,24H,1-4H3
InChIKeyKQXSGGPDZOWQDA-UHFFFAOYSA-N
MW525.43 g/mol
LogP6.60
Rot. Bonds9

About bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate

bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate (PubChem CID 141355000) has the molecular formula C29H26Cl2O5 and a molecular weight of 525.43 g/mol. Its IUPAC name is bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate.

Molecular Properties

Compound Namebis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate
PubChem CID141355000
Molecular FormulaC29H26Cl2O5
Molecular Weight525.43 g/mol
Exact Mass524.12
IUPAC Namebis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate
SMILESCC(C)(Cl)C(=O)c1ccc(C(OC(=O)C(=O)c2ccccc2)c2ccc(C(=O)C(C)(C)Cl)cc2)cc1
InChIInChI=1S/C29H26Cl2O5/c1-28(2,30)25(33)21-14-10-19(11-15-21)24(36-27(35)23(32)18-8-6-5-7-9-18)20-12-16-22(17-13-20)26(34)29(3,4)31/h5-17,24H,1-4H3
InChIKeyKQXSGGPDZOWQDA-UHFFFAOYSA-N
XLogP6.60
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.43
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-(dibromomethyl)phenyl]-2-methylpropan-1-one
CID 142678282
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-oxo-2-phenylacetate
CID 139185945
[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-phenylmethyl] hypoiodite
CID 143790931
2-chloro-2-methoxy-1-phenylpropan-1-one
CID 89336045
1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate
CID 122376657
2,2-dichloro-3-methoxy-1,3-diphenylpropan-1-one
CID 13184442
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
benzhydryl 2-hydroxybut-2-enoate
CID 154093504
4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate
CID 90416875
3-methoxy-2,2-dimethyl-1,3-diphenylpropan-1-one
CID 100923277
benzene;2-chloro-2-methyl-1-phenylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methane;2-methyl-1-phenylpropan-1-one;2-methylpropanoyl chloride;molecular chlorine;trichloroalumane
CID 157487770

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate?
The IUPAC name of bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate (CID 141355000) is bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate.
What is the SMILES notation for bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate?
The canonical SMILES for bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate is CC(C)(Cl)C(=O)c1ccc(C(OC(=O)C(=O)c2ccccc2)c2ccc(C(=O)C(C)(C)Cl)cc2)cc1.
What is the InChIKey of bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate?
The InChIKey is KQXSGGPDZOWQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2O5/c1-28(2,30)25(33)21-14-10-19(11-15-21)24(36-27(35)23(32)18-8-6-5-7-9-18)20-12-16-22(17-13-20)26(34)29(3,4)31/h5-17,24H,1-4H3.
What are the key properties of bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate?
bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate has a molecular weight of 525.43 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate is sourced from PubChem (CID 141355000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).