2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid

C30H28O3 — CID 67570605

IUPAC2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H28O3/c1-23(29(31)32)24-12-11-19-28(22-24)33-21-20-30(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-19,22-23H,20-21H2,1H3,(H,31,32)
InChIKeyQTVYPELSXZTIBJ-UHFFFAOYSA-N
MW436.55 g/mol
LogP6.68
Rot. Bonds9

About 2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid

2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid (PubChem CID 67570605) has the molecular formula C30H28O3 and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid
PubChem CID67570605
Molecular FormulaC30H28O3
Molecular Weight436.55 g/mol
Exact Mass436.20
IUPAC Name2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H28O3/c1-23(29(31)32)24-12-11-19-28(22-24)33-21-20-30(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-19,22-23H,20-21H2,1H3,(H,31,32)
InChIKeyQTVYPELSXZTIBJ-UHFFFAOYSA-N
XLogP6.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.68
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

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CID 156638364
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(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
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2-(3-propoxyphenyl)butanoic acid
CID 54432962
(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid
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(1R)-1-[3-(2-phenoxyethoxy)phenyl]ethanol
CID 63365536
(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid
CID 125467581
2-(3-prop-2-enoyloxyphenyl)propanoic acid
CID 142749581
N-[2-methyl-4-(3-propan-2-ylphenoxy)butan-2-yl]acetamide
CID 10682991
(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
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ethoxyethane;2-phenylpropanoic acid
CID 174766454

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid?
The IUPAC name of 2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid (CID 67570605) is 2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid is CC(C(=O)O)c1cccc(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid?
The InChIKey is QTVYPELSXZTIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O3/c1-23(29(31)32)24-12-11-19-28(22-24)33-21-20-30(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-19,22-23H,20-21H2,1H3,(H,31,32).
What are the key properties of 2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid?
2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid has a molecular weight of 436.55 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3,3-triphenylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 67570605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).