(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid

C26H28O6 — CID 10115344

IUPAC(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H28O6/c1-2-29-25(26(27)28)19-20-9-11-21(12-10-20)30-17-6-18-31-22-13-15-24(16-14-22)32-23-7-4-3-5-8-23/h3-5,7-16,25H,2,6,17-19H2,1H3,(H,27,28)/t25-/m0/s1
InChIKeyQTVFGQWILVTOFS-VWLOTQADSA-N
MW436.50 g/mol
LogP5.36
Rot. Bonds13

About (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid (PubChem CID 10115344) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
PubChem CID10115344
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H28O6/c1-2-29-25(26(27)28)19-20-9-11-21(12-10-20)30-17-6-18-31-22-13-15-24(16-14-22)32-23-7-4-3-5-8-23/h3-5,7-16,25H,2,6,17-19H2,1H3,(H,27,28)/t25-/m0/s1
InChIKeyQTVFGQWILVTOFS-VWLOTQADSA-N
XLogP5.36
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid (CID 10115344) is (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid?
The InChIKey is QTVFGQWILVTOFS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28O6/c1-2-29-25(26(27)28)19-20-9-11-21(12-10-20)30-17-6-18-31-22-13-15-24(16-14-22)32-23-7-4-3-5-8-23/h3-5,7-16,25H,2,6,17-19H2,1H3,(H,27,28)/t25-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid has a molecular weight of 436.50 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 10115344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).