(2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid

C16H16O4 — CID 92960697

IUPAC(2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid
SMILESCc1ccc(Oc2ccc(O[C@@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C16H16O4/c1-11-3-5-14(6-4-11)20-15-9-7-13(8-10-15)19-12(2)16(17)18/h3-10,12H,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyLYSGPXNPXMXUJV-LBPRGKRZSA-N
MW272.30 g/mol
LogP3.64
Rot. Bonds5

About (2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid

(2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid (PubChem CID 92960697) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid
PubChem CID92960697
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid
SMILESCc1ccc(Oc2ccc(O[C@@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C16H16O4/c1-11-3-5-14(6-4-11)20-15-9-7-13(8-10-15)19-12(2)16(17)18/h3-10,12H,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyLYSGPXNPXMXUJV-LBPRGKRZSA-N
XLogP3.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-methylphenyl)phenoxy]propanoic acid
CID 16769111
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
(3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid
CID 103547877
2-(4-fluorophenoxy)propanoic acid
CID 3872140
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680
(2S)-2-(4-methylphenoxy)propanoate
CID 6988515
2-[4-(4-iodophenyl)phenoxy]propanoic acid
CID 16773911
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]phenoxy]propanoic acid
CID 90363096
sodium;hydride;2-phenoxypropanoic acid
CID 174562261
potassium;hydride;2-phenoxypropanoic acid
CID 174805355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid (CID 92960697) is (2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid is Cc1ccc(Oc2ccc(O[C@@H](C)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid?
The InChIKey is LYSGPXNPXMXUJV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16O4/c1-11-3-5-14(6-4-11)20-15-9-7-13(8-10-15)19-12(2)16(17)18/h3-10,12H,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid?
(2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid has a molecular weight of 272.30 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-methylphenoxy)phenoxy]propanoic acid is sourced from PubChem (CID 92960697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).