6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid

C17H25NO5 — CID 145156530

IUPAC6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid
SMILESC/C=C(/OC)c1cc(OC)c(OCCCCCC(=O)O)cc1N
InChIInChI=1S/C17H25NO5/c1-4-14(21-2)12-10-15(22-3)16(11-13(12)18)23-9-7-5-6-8-17(19)20/h4,10-11H,5-9,18H2,1-3H3,(H,19,20)/b14-4+
InChIKeyWMJOKVVPECNMMX-LNKIKWGQSA-N
MW323.39 g/mol
LogP3.31
Rot. Bonds10

About 6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid

6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid (PubChem CID 145156530) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid
PubChem CID145156530
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid
SMILESC/C=C(/OC)c1cc(OC)c(OCCCCCC(=O)O)cc1N
InChIInChI=1S/C17H25NO5/c1-4-14(21-2)12-10-15(22-3)16(11-13(12)18)23-9-7-5-6-8-17(19)20/h4,10-11H,5-9,18H2,1-3H3,(H,19,20)/b14-4+
InChIKeyWMJOKVVPECNMMX-LNKIKWGQSA-N
XLogP3.31
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium
CID 163991939
methyl 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoate
CID 66876535
2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
CID 60961608
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
1-[2-amino-5-methoxy-4-(2-methoxyethoxy)phenyl]ethanone
CID 10823895
4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride
CID 159677080
3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid
CID 147252154
6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 150742680
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
CID 54939430

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid (CID 145156530) is 6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid is C/C=C(/OC)c1cc(OC)c(OCCCCCC(=O)O)cc1N.
What is the InChIKey of 6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid?
The InChIKey is WMJOKVVPECNMMX-LNKIKWGQSA-N. The full InChI is InChI=1S/C17H25NO5/c1-4-14(21-2)12-10-15(22-3)16(11-13(12)18)23-9-7-5-6-8-17(19)20/h4,10-11H,5-9,18H2,1-3H3,(H,19,20)/b14-4+.
What are the key properties of 6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid?
6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid is sourced from PubChem (CID 145156530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).