2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid

C28H32O5 — CID 141125240

IUPAC2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCOc2ccc(C(C)(C)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H32O5/c1-4-31-26(27(29)30)20-21-10-14-24(15-11-21)32-18-19-33-25-16-12-23(13-17-25)28(2,3)22-8-6-5-7-9-22/h5-17,26H,4,18-20H2,1-3H3,(H,29,30)
InChIKeyJEFHOQRHWKWKOU-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.50
Rot. Bonds12

About 2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid (PubChem CID 141125240) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
PubChem CID141125240
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCOc2ccc(C(C)(C)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H32O5/c1-4-31-26(27(29)30)20-21-10-14-24(15-11-21)32-18-19-33-25-16-12-23(13-17-25)28(2,3)22-8-6-5-7-9-22/h5-17,26H,4,18-20H2,1-3H3,(H,29,30)
InChIKeyJEFHOQRHWKWKOU-UHFFFAOYSA-N
XLogP5.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
(2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid
CID 71207534
2-ethoxy-3-phenylpropanoic acid
CID 54403311
3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
CID 142694214
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232785
2-ethoxy-3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butoxy]phenyl]propanoic acid
CID 23445858

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid (CID 141125240) is 2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCOc2ccc(C(C)(C)c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid?
The InChIKey is JEFHOQRHWKWKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O5/c1-4-31-26(27(29)30)20-21-10-14-24(15-11-21)32-18-19-33-25-16-12-23(13-17-25)28(2,3)22-8-6-5-7-9-22/h5-17,26H,4,18-20H2,1-3H3,(H,29,30).
What are the key properties of 2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid has a molecular weight of 448.56 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 141125240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).