diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate

C28H35ClO6 — CID 166446466

IUPACdiethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)(C(=O)c1ccccc1Cl)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H35ClO6/c1-9-34-24(32)28(25(33)35-10-2,23(31)18-13-11-12-14-21(18)29)17-15-19(26(3,4)5)22(30)20(16-17)27(6,7)8/h11-16,30H,9-10H2,1-8H3
InChIKeyKTMGICLWPFXFCE-UHFFFAOYSA-N
MW503.04 g/mol
LogP5.89
Rot. Bonds7

About diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate

diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate (PubChem CID 166446466) has the molecular formula C28H35ClO6 and a molecular weight of 503.04 g/mol. Its IUPAC name is diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate
PubChem CID166446466
Molecular FormulaC28H35ClO6
Molecular Weight503.04 g/mol
Exact Mass502.21
IUPAC Namediethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)(C(=O)c1ccccc1Cl)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H35ClO6/c1-9-34-24(32)28(25(33)35-10-2,23(31)18-13-11-12-14-21(18)29)17-15-19(26(3,4)5)22(30)20(16-17)27(6,7)8/h11-16,30H,9-10H2,1-8H3
InChIKeyKTMGICLWPFXFCE-UHFFFAOYSA-N
XLogP5.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
CID 22664966
ethyl 2-(2-chlorophenyl)-2-(methylamino)propanoate
CID 60788388
ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonyl-2-methylpropanoate
CID 21449472
2-chloro-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzamide
CID 56697988
ethyl 2-(2-chlorophenyl)-2-(propylamino)propanoate
CID 60796649
2-amino-1-(2-chlorophenyl)-2-methylpropan-1-one
CID 82282086
ethyl 2-(2-chlorophenyl)-2-(cyclopropylamino)propanoate
CID 54918219
ethyl 2-[[2-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoyl]-methylamino]acetate
CID 19090544
triethyl (2-methoxyphenyl)methanetricarboxylate
CID 15732418
1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one
CID 116746687
2-amino-1-(2-chlorophenyl)-2-methylpentan-1-one
CID 116556904
ethyl 2-(3-chloro-4-hydroxyphenyl)-2-methylpropanoate
CID 105426673

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate?
The IUPAC name of diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate (CID 166446466) is diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate?
The canonical SMILES for diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate is CCOC(=O)C(C(=O)OCC)(C(=O)c1ccccc1Cl)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate?
The InChIKey is KTMGICLWPFXFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClO6/c1-9-34-24(32)28(25(33)35-10-2,23(31)18-13-11-12-14-21(18)29)17-15-19(26(3,4)5)22(30)20(16-17)27(6,7)8/h11-16,30H,9-10H2,1-8H3.
What are the key properties of diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate?
diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate has a molecular weight of 503.04 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-chlorobenzoyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate is sourced from PubChem (CID 166446466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).