[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate

C23H30O3 — CID 118043540

IUPAC[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H30O3/c1-16(2)25-19-12-8-17(9-13-19)23(6,7)18-10-14-20(15-11-18)26-21(24)22(3,4)5/h8-16H,1-7H3
InChIKeyGOATVJUMNVDDER-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.75
Rot. Bonds5

About [4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate

[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 118043540) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is [4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID118043540
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H30O3/c1-16(2)25-19-12-8-17(9-13-19)23(6,7)18-10-14-20(15-11-18)26-21(24)22(3,4)5/h8-16H,1-7H3
InChIKeyGOATVJUMNVDDER-UHFFFAOYSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenol
CID 21466220
2-[4-[2-[4-(1-carboxyethoxy)phenyl]propan-2-yl]phenoxy]propanoic acid
CID 110193293
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748
1-[2-(4-dimethylphosphoryloxyphenyl)propan-2-yl]-4-propan-2-yloxybenzene;ethane
CID 168985818
2-amino-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 24692906
1-(3-methylpentan-3-yloxy)-4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]benzene
CID 70794455
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
CID 126558090
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
3-hydroxy-2,2-dimethyl-3-(4-propan-2-yloxyphenyl)butanoic acid
CID 55071473
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
(4-propan-2-yloxyphenyl) 2,3-dimethylbutanoate
CID 68742934

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate (CID 118043540) is [4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate is CC(C)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is GOATVJUMNVDDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-16(2)25-19-12-8-17(9-13-19)23(6,7)18-10-14-20(15-11-18)26-21(24)22(3,4)5/h8-16H,1-7H3.
What are the key properties of [4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate?
[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 354.49 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118043540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).