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

C17H18O3 — CID 101304204

IUPAC2-[4-(3-phenylpropyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C17H18O3/c18-17(19)13-20-16-11-9-15(10-12-16)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2,(H,18,19)
InChIKeyKZMZJROKGAMEEE-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.33
Rot. Bonds7

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

2-[4-(3-phenylpropyl)phenoxy]acetic acid (PubChem CID 101304204) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[4-(3-phenylpropyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3-phenylpropyl)phenoxy]acetic acid
PubChem CID101304204
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name2-[4-(3-phenylpropyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C17H18O3/c18-17(19)13-20-16-11-9-15(10-12-16)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2,(H,18,19)
InChIKeyKZMZJROKGAMEEE-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-octylphenoxy)acetic acid
CID 27145
2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid
CID 4058495
2-phenoxyacetic acid;titanium
CID 174896747
2-[4-(3-amino-3-oxopropyl)phenoxy]acetic acid
CID 170185856
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid
CID 17211434
2-[4-(phosphanylmethyl)phenoxy]acetic acid
CID 144578050
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
chloromethane;2-phenoxyacetic acid
CID 157255542
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenylpropyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(3-phenylpropyl)phenoxy]acetic acid (CID 101304204) is 2-[4-(3-phenylpropyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3-phenylpropyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(3-phenylpropyl)phenoxy]acetic acid is O=C(O)COc1ccc(CCCc2ccccc2)cc1.
What is the InChIKey of 2-[4-(3-phenylpropyl)phenoxy]acetic acid?
The InChIKey is KZMZJROKGAMEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c18-17(19)13-20-16-11-9-15(10-12-16)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2,(H,18,19).
What are the key properties of 2-[4-(3-phenylpropyl)phenoxy]acetic acid?
2-[4-(3-phenylpropyl)phenoxy]acetic acid has a molecular weight of 270.33 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenylpropyl)phenoxy]acetic acid is sourced from PubChem (CID 101304204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).