2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid

C20H25NO5 — CID 142194165

IUPAC2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid
SMILESCNc1cccc(OCCCOc2ccc(CC(OC)C(=O)O)cc2)c1
InChIInChI=1S/C20H25NO5/c1-21-16-5-3-6-18(14-16)26-12-4-11-25-17-9-7-15(8-10-17)13-19(24-2)20(22)23/h3,5-10,14,19,21H,4,11-13H2,1-2H3,(H,22,23)
InChIKeyLUERGDWMLIYFPU-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.22
Rot. Bonds11

About 2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid

2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid (PubChem CID 142194165) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid
PubChem CID142194165
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid
SMILESCNc1cccc(OCCCOc2ccc(CC(OC)C(=O)O)cc2)c1
InChIInChI=1S/C20H25NO5/c1-21-16-5-3-6-18(14-16)26-12-4-11-25-17-9-7-15(8-10-17)13-19(24-2)20(22)23/h3,5-10,14,19,21H,4,11-13H2,1-2H3,(H,22,23)
InChIKeyLUERGDWMLIYFPU-UHFFFAOYSA-N
XLogP3.22
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid
CID 18443597
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
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
(2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid
CID 58822714
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid
CID 18443271

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid?
The IUPAC name of 2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid (CID 142194165) is 2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid is CNc1cccc(OCCCOc2ccc(CC(OC)C(=O)O)cc2)c1.
What is the InChIKey of 2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid?
The InChIKey is LUERGDWMLIYFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-21-16-5-3-6-18(14-16)26-12-4-11-25-17-9-7-15(8-10-17)13-19(24-2)20(22)23/h3,5-10,14,19,21H,4,11-13H2,1-2H3,(H,22,23).
What are the key properties of 2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid?
2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid has a molecular weight of 359.42 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 142194165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).