2-[3-(14-iodotetradecyl)phenoxy]acetic acid

C22H35IO3 — CID 118534007

IUPAC2-[3-(14-iodotetradecyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCCCCCCCCCCCCI)c1
InChIInChI=1S/C22H35IO3/c23-17-12-10-8-6-4-2-1-3-5-7-9-11-14-20-15-13-16-21(18-20)26-19-22(24)25/h13,15-16,18H,1-12,14,17,19H2,(H,24,25)
InChIKeyGPNBJGBNGGMGEB-UHFFFAOYSA-N
MW474.42 g/mol
LogP6.81
Rot. Bonds17

About 2-[3-(14-iodotetradecyl)phenoxy]acetic acid

2-[3-(14-iodotetradecyl)phenoxy]acetic acid (PubChem CID 118534007) has the molecular formula C22H35IO3 and a molecular weight of 474.42 g/mol. Its IUPAC name is 2-[3-(14-iodotetradecyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(14-iodotetradecyl)phenoxy]acetic acid
PubChem CID118534007
Molecular FormulaC22H35IO3
Molecular Weight474.42 g/mol
Exact Mass474.16
IUPAC Name2-[3-(14-iodotetradecyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCCCCCCCCCCCCI)c1
InChIInChI=1S/C22H35IO3/c23-17-12-10-8-6-4-2-1-3-5-7-9-11-14-20-15-13-16-21(18-20)26-19-22(24)25/h13,15-16,18H,1-12,14,17,19H2,(H,24,25)
InChIKeyGPNBJGBNGGMGEB-UHFFFAOYSA-N
XLogP6.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-(7-tert-butylsulfonylheptyl)phenoxy]acetic acid
CID 158703910
2-[3-(4-trityloxybutyl)phenoxy]acetic acid
CID 21221283
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 156719126
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
2-[3-[3-(2-hydroxy-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719095
[3-(3-iodopropyl)phenyl] acetate
CID 68985317
2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719111
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid
CID 10094040

Frequently Asked Questions

What is the IUPAC name of 2-[3-(14-iodotetradecyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(14-iodotetradecyl)phenoxy]acetic acid (CID 118534007) is 2-[3-(14-iodotetradecyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(14-iodotetradecyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(14-iodotetradecyl)phenoxy]acetic acid is O=C(O)COc1cccc(CCCCCCCCCCCCCCI)c1.
What is the InChIKey of 2-[3-(14-iodotetradecyl)phenoxy]acetic acid?
The InChIKey is GPNBJGBNGGMGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35IO3/c23-17-12-10-8-6-4-2-1-3-5-7-9-11-14-20-15-13-16-21(18-20)26-19-22(24)25/h13,15-16,18H,1-12,14,17,19H2,(H,24,25).
What are the key properties of 2-[3-(14-iodotetradecyl)phenoxy]acetic acid?
2-[3-(14-iodotetradecyl)phenoxy]acetic acid has a molecular weight of 474.42 g/mol, XLogP of 6.81, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(14-iodotetradecyl)phenoxy]acetic acid is sourced from PubChem (CID 118534007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).