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

C25H26O6 — CID 69422745

IUPAC(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
SMILESCO[C@@H](Cc1ccc(OCC(C)Oc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H26O6/c1-18(17-29-20-10-8-19(9-11-20)16-24(28-2)25(26)27)30-22-12-14-23(15-13-22)31-21-6-4-3-5-7-21/h3-15,18,24H,16-17H2,1-2H3,(H,26,27)/t18?,24-/m0/s1
InChIKeyPJSSJJFHLNHJDB-LUTIACGYSA-N
MW422.48 g/mol
LogP4.97
Rot. Bonds11

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

(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid (PubChem CID 69422745) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
PubChem CID69422745
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
SMILESCO[C@@H](Cc1ccc(OCC(C)Oc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H26O6/c1-18(17-29-20-10-8-19(9-11-20)16-24(28-2)25(26)27)30-22-12-14-23(15-13-22)31-21-6-4-3-5-7-21/h3-15,18,24H,16-17H2,1-2H3,(H,26,27)/t18?,24-/m0/s1
InChIKeyPJSSJJFHLNHJDB-LUTIACGYSA-N
XLogP4.97
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)acetyl]phenyl]propanoic acid
CID 58822877
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
2-(2-methoxyphenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 133241102
2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetic acid
CID 70618231
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
4-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
CID 22247669

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid (CID 69422745) is (2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid is CO[C@@H](Cc1ccc(OCC(C)Oc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid?
The InChIKey is PJSSJJFHLNHJDB-LUTIACGYSA-N. The full InChI is InChI=1S/C25H26O6/c1-18(17-29-20-10-8-19(9-11-20)16-24(28-2)25(26)27)30-22-12-14-23(15-13-22)31-21-6-4-3-5-7-21/h3-15,18,24H,16-17H2,1-2H3,(H,26,27)/t18?,24-/m0/s1.
What are the key properties of (2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid?
(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid has a molecular weight of 422.48 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69422745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).