2-[3-(4-trityloxybutyl)phenoxy]acetic acid

C31H30O4 — CID 21221283

IUPAC2-[3-(4-trityloxybutyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H30O4/c32-30(33)24-34-29-21-12-14-25(23-29)13-10-11-22-35-31(26-15-4-1-5-16-26,27-17-6-2-7-18-27)28-19-8-3-9-20-28/h1-9,12,14-21,23H,10-11,13,22,24H2,(H,32,33)
InChIKeyATXCBBNBLVPPMN-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.48
Rot. Bonds12

About 2-[3-(4-trityloxybutyl)phenoxy]acetic acid

2-[3-(4-trityloxybutyl)phenoxy]acetic acid (PubChem CID 21221283) has the molecular formula C31H30O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[3-(4-trityloxybutyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(4-trityloxybutyl)phenoxy]acetic acid
PubChem CID21221283
Molecular FormulaC31H30O4
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Name2-[3-(4-trityloxybutyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H30O4/c32-30(33)24-34-29-21-12-14-25(23-29)13-10-11-22-35-31(26-15-4-1-5-16-26,27-17-6-2-7-18-27)28-19-8-3-9-20-28/h1-9,12,14-21,23H,10-11,13,22,24H2,(H,32,33)
InChIKeyATXCBBNBLVPPMN-UHFFFAOYSA-N
XLogP6.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(14-iodotetradecyl)phenoxy]acetic acid
CID 118534007
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid
CID 158703910
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid
CID 54181595
4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
CID 57013169
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 156719126
5-[3-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 139922111
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid
CID 21221330

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-trityloxybutyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(4-trityloxybutyl)phenoxy]acetic acid (CID 21221283) is 2-[3-(4-trityloxybutyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(4-trityloxybutyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(4-trityloxybutyl)phenoxy]acetic acid is O=C(O)COc1cccc(CCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[3-(4-trityloxybutyl)phenoxy]acetic acid?
The InChIKey is ATXCBBNBLVPPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O4/c32-30(33)24-34-29-21-12-14-25(23-29)13-10-11-22-35-31(26-15-4-1-5-16-26,27-17-6-2-7-18-27)28-19-8-3-9-20-28/h1-9,12,14-21,23H,10-11,13,22,24H2,(H,32,33).
What are the key properties of 2-[3-(4-trityloxybutyl)phenoxy]acetic acid?
2-[3-(4-trityloxybutyl)phenoxy]acetic acid has a molecular weight of 466.58 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-trityloxybutyl)phenoxy]acetic acid is sourced from PubChem (CID 21221283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).