2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid

C26H28O5 — CID 18443550

IUPAC2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
SMILESCOC(Cc1ccc(OCCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H28O5/c1-29-25(26(27)28)19-20-9-13-23(14-10-20)30-17-5-6-18-31-24-15-11-22(12-16-24)21-7-3-2-4-8-21/h2-4,7-16,25H,5-6,17-19H2,1H3,(H,27,28)
InChIKeyOPHUOAPFTLHMDA-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.23
Rot. Bonds12

About 2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid

2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid (PubChem CID 18443550) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
PubChem CID18443550
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
SMILESCOC(Cc1ccc(OCCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H28O5/c1-29-25(26(27)28)19-20-9-13-23(14-10-20)30-17-5-6-18-31-24-15-11-22(12-16-24)21-7-3-2-4-8-21/h2-4,7-16,25H,5-6,17-19H2,1H3,(H,27,28)
InChIKeyOPHUOAPFTLHMDA-UHFFFAOYSA-N
XLogP5.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.23
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

(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
CID 58822710
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 59015144
2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
CID 18443640
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
(2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid
CID 71207534
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid?
The IUPAC name of 2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid (CID 18443550) is 2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid?
The canonical SMILES for 2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid is COC(Cc1ccc(OCCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid?
The InChIKey is OPHUOAPFTLHMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-29-25(26(27)28)19-20-9-13-23(14-10-20)30-17-5-6-18-31-24-15-11-22(12-16-24)21-7-3-2-4-8-21/h2-4,7-16,25H,5-6,17-19H2,1H3,(H,27,28).
What are the key properties of 2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid?
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid is sourced from PubChem (CID 18443550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).