2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid

C29H26O4 — CID 54073970

IUPAC2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H26O4/c30-28(31)22-33-27-18-16-26(17-19-27)32-21-20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20-22H2,(H,30,31)
InChIKeyMIKGNHHFMWYZHW-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.95
Rot. Bonds10

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

2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid (PubChem CID 54073970) has the molecular formula C29H26O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid
PubChem CID54073970
Molecular FormulaC29H26O4
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Name2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H26O4/c30-28(31)22-33-27-18-16-26(17-19-27)32-21-20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20-22H2,(H,30,31)
InChIKeyMIKGNHHFMWYZHW-UHFFFAOYSA-N
XLogP5.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
CID 67569703
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
chloromethane;2-phenoxyacetic acid
CID 157255542
2-phenoxyacetic acid;titanium
CID 174896747
2-phenoxyacetic acid;piperazine
CID 54610102
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-[4-(1-phenylpropyl)phenoxy]acetic acid
CID 101304213
trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium
CID 54396347
4-(7,7,7-triphenylheptoxy)benzoate
CID 101047769
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206
naphthalene;2-phenoxyacetic acid
CID 175275275

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid?
The IUPAC name of 2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid (CID 54073970) is 2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid is O=C(O)COc1ccc(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid?
The InChIKey is MIKGNHHFMWYZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O4/c30-28(31)22-33-27-18-16-26(17-19-27)32-21-20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20-22H2,(H,30,31).
What are the key properties of 2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid?
2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid has a molecular weight of 438.52 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid is sourced from PubChem (CID 54073970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).