[4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate

C23H26O5 — CID 5113707

IUPAC[4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H26O5/c1-22(2,3)20(25)27-17-11-7-15(8-12-17)19(24)16-9-13-18(14-10-16)28-21(26)23(4,5)6/h7-14H,1-6H3
InChIKeyKTYGBVWDYRYTSS-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.82
Rot. Bonds4

About [4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate

[4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 5113707) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is [4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID5113707
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name[4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H26O5/c1-22(2,3)20(25)27-17-11-7-15(8-12-17)19(24)16-9-13-18(14-10-16)28-21(26)23(4,5)6/h7-14H,1-6H3
InChIKeyKTYGBVWDYRYTSS-UHFFFAOYSA-N
XLogP4.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate (CID 5113707) is [4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is KTYGBVWDYRYTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-22(2,3)20(25)27-17-11-7-15(8-12-17)19(24)16-9-13-18(14-10-16)28-21(26)23(4,5)6/h7-14H,1-6H3.
What are the key properties of [4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate?
[4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 382.46 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 5113707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).