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

C23H28O4 — CID 14010410

IUPAC[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(Cc2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28O4/c1-22(2,3)20(24)26-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)27-21(25)23(4,5)6/h7-14H,15H2,1-6H3
InChIKeyMBZGWECUKIAMKJ-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.18
Rot. Bonds4

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

[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 14010410) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is [4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate
PubChem CID14010410
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(Cc2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28O4/c1-22(2,3)20(24)26-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)27-21(25)23(4,5)6/h7-14H,15H2,1-6H3
InChIKeyMBZGWECUKIAMKJ-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate (CID 14010410) is [4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(Cc2ccc(OC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is MBZGWECUKIAMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-22(2,3)20(24)26-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)27-21(25)23(4,5)6/h7-14H,15H2,1-6H3.
What are the key properties of [4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate?
[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 368.47 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2,2-dimethylpropanoyloxy)phenyl]methyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 14010410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).