[2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate

C22H28O2 — CID 42601244

IUPAC[2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate
SMILESCCC(C(=O)Oc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C22H28O2/c1-6-18(17-11-8-7-9-12-17)22(23)24-21-19(15(2)3)13-10-14-20(21)16(4)5/h7-16,18H,6H2,1-5H3
InChIKeyJCLGYSMGGJGGJT-UHFFFAOYSA-N
MW324.46 g/mol
LogP6.03
Rot. Bonds6

About [2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate

[2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate (PubChem CID 42601244) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate
PubChem CID42601244
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name[2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate
SMILESCCC(C(=O)Oc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C22H28O2/c1-6-18(17-11-8-7-9-12-17)22(23)24-21-19(15(2)3)13-10-14-20(21)16(4)5/h7-16,18H,6H2,1-5H3
InChIKeyJCLGYSMGGJGGJT-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate (CID 42601244) is [2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate is CCC(C(=O)Oc1c(C(C)C)cccc1C(C)C)c1ccccc1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate?
The InChIKey is JCLGYSMGGJGGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-6-18(17-11-8-7-9-12-17)22(23)24-21-19(15(2)3)13-10-14-20(21)16(4)5/h7-16,18H,6H2,1-5H3.
What are the key properties of [2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate?
[2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate has a molecular weight of 324.46 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 2-phenylbutanoate is sourced from PubChem (CID 42601244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).