[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate

C28H28Cl2O4 — CID 2800246

IUPAC[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
SMILESCC(C)(C)c1cc(OC(=O)c2ccc(Cl)cc2)c(C(C)(C)C)cc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H28Cl2O4/c1-27(2,3)21-15-24(34-26(32)18-9-13-20(30)14-10-18)22(28(4,5)6)16-23(21)33-25(31)17-7-11-19(29)12-8-17/h7-16H,1-6H3
InChIKeyFMRQFGPCMAGLEL-UHFFFAOYSA-N
MW499.43 g/mol
LogP8.03
Rot. Bonds4

About [2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate

[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate (PubChem CID 2800246) has the molecular formula C28H28Cl2O4 and a molecular weight of 499.43 g/mol. Its IUPAC name is [2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
PubChem CID2800246
Molecular FormulaC28H28Cl2O4
Molecular Weight499.43 g/mol
Exact Mass498.14
IUPAC Name[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
SMILESCC(C)(C)c1cc(OC(=O)c2ccc(Cl)cc2)c(C(C)(C)C)cc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H28Cl2O4/c1-27(2,3)21-15-24(34-26(32)18-9-13-20(30)14-10-18)22(28(4,5)6)16-23(21)33-25(31)17-7-11-19(29)12-8-17/h7-16H,1-6H3
InChIKeyFMRQFGPCMAGLEL-UHFFFAOYSA-N
XLogP8.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate 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

(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate
CID 2071946
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
CID 17074458
[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane
CID 91445499
chloro 4-chlorobenzoate
CID 67325757
(2-tert-butylphenyl) benzoate
CID 734595
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
(4-chloro-2-formylphenyl) 4-chlorobenzoate
CID 806646
[4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate
CID 146420895
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
CID 836524

Frequently Asked Questions

What is the IUPAC name of [2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate?
The IUPAC name of [2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate (CID 2800246) is [2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate is CC(C)(C)c1cc(OC(=O)c2ccc(Cl)cc2)c(C(C)(C)C)cc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate?
The InChIKey is FMRQFGPCMAGLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2O4/c1-27(2,3)21-15-24(34-26(32)18-9-13-20(30)14-10-18)22(28(4,5)6)16-23(21)33-25(31)17-7-11-19(29)12-8-17/h7-16H,1-6H3.
What are the key properties of [2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate?
[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate has a molecular weight of 499.43 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 2800246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).