3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid

C52H72O3 — CID 102176985

IUPAC3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C(c2ccc(OCCC(=O)O)cc2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C52H72O3/c1-46(2,3)35-25-36(47(4,5)6)29-41(28-35)52(34-19-21-44(22-20-34)55-24-23-45(53)54,42-30-37(48(7,8)9)26-38(31-42)49(10,11)12)43-32-39(50(13,14)15)27-40(33-43)51(16,17)18/h19-22,25-33H,23-24H2,1-18H3,(H,53,54)
InChIKeyFJBHWXSMLJNIEN-UHFFFAOYSA-N
MW745.14 g/mol
LogP13.71
Rot. Bonds8

About 3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid

3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid (PubChem CID 102176985) has the molecular formula C52H72O3 and a molecular weight of 745.14 g/mol. Its IUPAC name is 3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid
PubChem CID102176985
Molecular FormulaC52H72O3
Molecular Weight745.14 g/mol
Exact Mass744.55
IUPAC Name3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C(c2ccc(OCCC(=O)O)cc2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C52H72O3/c1-46(2,3)35-25-36(47(4,5)6)29-41(28-35)52(34-19-21-44(22-20-34)55-24-23-45(53)54,42-30-37(48(7,8)9)26-38(31-42)49(10,11)12)43-32-39(50(13,14)15)27-40(33-43)51(16,17)18/h19-22,25-33H,23-24H2,1-18H3,(H,53,54)
InChIKeyFJBHWXSMLJNIEN-UHFFFAOYSA-N
XLogP13.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.14
LogP ≤ 513.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
3-[4-(4-hydroxy-2,4-dimethylpentan-2-yl)phenoxy]propanoic acid
CID 172634530
3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20991725
4-(4-tert-butylphenoxy)butanamide
CID 82041345
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712
3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20985013
2-[4-(2-carboxyethoxy)phenoxy]propanoic acid
CID 69292978
methyl 3-(3,5-ditert-butylphenoxy)propanoate
CID 43132278
3-(4-propanoylphenoxy)propanoic acid
CID 3050237
3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid
CID 39369403
3-(4-tert-butylphenoxy)-N-ethylpropanamide
CID 60630698

Frequently Asked Questions

What is the IUPAC name of 3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid (CID 102176985) is 3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid is CC(C)(C)c1cc(C(C)(C)C)cc(C(c2ccc(OCCC(=O)O)cc2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid?
The InChIKey is FJBHWXSMLJNIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72O3/c1-46(2,3)35-25-36(47(4,5)6)29-41(28-35)52(34-19-21-44(22-20-34)55-24-23-45(53)54,42-30-37(48(7,8)9)26-38(31-42)49(10,11)12)43-32-39(50(13,14)15)27-40(33-43)51(16,17)18/h19-22,25-33H,23-24H2,1-18H3,(H,53,54).
What are the key properties of 3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid?
3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid has a molecular weight of 745.14 g/mol, XLogP of 13.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 102176985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).