methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate

C25H42FNO6 — CID 164592691

IUPACmethyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate
SMILESCOC(=O)CCCCCOCCOCCOCCCCCCOc1ccc(F)c([C@@H](C)N)c1
InChIInChI=1S/C25H42FNO6/c1-21(27)23-20-22(11-12-24(23)26)33-15-9-4-3-7-13-30-16-18-32-19-17-31-14-8-5-6-10-25(28)29-2/h11-12,20-21H,3-10,13-19,27H2,1-2H3/t21-/m1/s1
InChIKeyFVKAZYRLXHAMLI-OAQYLSRUSA-N
MW471.61 g/mol
LogP4.57
Rot. Bonds21

About methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate

methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate (PubChem CID 164592691) has the molecular formula C25H42FNO6 and a molecular weight of 471.61 g/mol. Its IUPAC name is methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate
PubChem CID164592691
Molecular FormulaC25H42FNO6
Molecular Weight471.61 g/mol
Exact Mass471.30
IUPAC Namemethyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate
SMILESCOC(=O)CCCCCOCCOCCOCCCCCCOc1ccc(F)c([C@@H](C)N)c1
InChIInChI=1S/C25H42FNO6/c1-21(27)23-20-22(11-12-24(23)26)33-15-9-4-3-7-13-30-16-18-32-19-17-31-14-8-5-6-10-25(28)29-2/h11-12,20-21H,3-10,13-19,27H2,1-2H3/t21-/m1/s1
InChIKeyFVKAZYRLXHAMLI-OAQYLSRUSA-N
XLogP4.57
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
CID 164593088
1-[2-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 107715807
methyl 6-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 168970083
(1R)-1-[2-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanamine
CID 107718394
(1R)-1-[2-fluoro-4-[2-(3-methoxypropoxy)ethoxy]phenyl]ethanamine
CID 107718203
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate
CID 164592816
methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate
CID 59134665
tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 167192994
methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride
CID 164592815
(1S)-1-(2-fluoro-5-methoxyphenyl)ethanamine
CID 55253284
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate?
The IUPAC name of methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate (CID 164592691) is methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate.
What is the SMILES notation for methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate?
The canonical SMILES for methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate is COC(=O)CCCCCOCCOCCOCCCCCCOc1ccc(F)c([C@@H](C)N)c1.
What is the InChIKey of methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate?
The InChIKey is FVKAZYRLXHAMLI-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H42FNO6/c1-21(27)23-20-22(11-12-24(23)26)33-15-9-4-3-7-13-30-16-18-32-19-17-31-14-8-5-6-10-25(28)29-2/h11-12,20-21H,3-10,13-19,27H2,1-2H3/t21-/m1/s1.
What are the key properties of methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate?
methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate has a molecular weight of 471.61 g/mol, XLogP of 4.57, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]-4-fluorophenoxy]hexoxy]ethoxy]ethoxy]hexanoate is sourced from PubChem (CID 164592691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).