methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate

C23H28F3NO5 — CID 88670825

IUPACmethyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NCC(OCCO)c2cc(F)c(F)c(C)c2F)cc1
InChIInChI=1S/C23H28F3NO5/c1-14(10-16-4-6-17(7-5-16)32-13-21(29)30-3)27-12-20(31-9-8-28)18-11-19(24)23(26)15(2)22(18)25/h4-7,11,14,20,27-28H,8-10,12-13H2,1-3H3
InChIKeyIRHGYSJCRLKPMQ-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.23
Rot. Bonds12

About methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate

methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate (PubChem CID 88670825) has the molecular formula C23H28F3NO5 and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate
PubChem CID88670825
Molecular FormulaC23H28F3NO5
Molecular Weight455.47 g/mol
Exact Mass455.19
IUPAC Namemethyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NCC(OCCO)c2cc(F)c(F)c(C)c2F)cc1
InChIInChI=1S/C23H28F3NO5/c1-14(10-16-4-6-17(7-5-16)32-13-21(29)30-3)27-12-20(31-9-8-28)18-11-19(24)23(26)15(2)22(18)25/h4-7,11,14,20,27-28H,8-10,12-13H2,1-3H3
InChIKeyIRHGYSJCRLKPMQ-UHFFFAOYSA-N
XLogP3.23
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate 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 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate
CID 54032734
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
methyl 2-[4-[2-[[2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate
CID 19974122
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 154281922
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
2-[4-[2-[[2-methoxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]-N-methylacetamide
CID 19974161
methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
CID 19690919
ethyl 2-[4-[2-(ethylamino)propyl]phenoxy]acetate
CID 115494998
methyl 2-[4-[2-[[2-hydroxy-2-(1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate
CID 19974207
methyl 2-[4-[2-[[2-(2,5-dimethyl-1,3-oxazol-4-yl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;dihydrochloride
CID 14076236
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
CID 86752189
methyl 2-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenoxy]acetate
CID 54061917

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate (CID 88670825) is methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate is COC(=O)COc1ccc(CC(C)NCC(OCCO)c2cc(F)c(F)c(C)c2F)cc1.
What is the InChIKey of methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate?
The InChIKey is IRHGYSJCRLKPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO5/c1-14(10-16-4-6-17(7-5-16)32-13-21(29)30-3)27-12-20(31-9-8-28)18-11-19(24)23(26)15(2)22(18)25/h4-7,11,14,20,27-28H,8-10,12-13H2,1-3H3.
What are the key properties of methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate?
methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate has a molecular weight of 455.47 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[2-(2-hydroxyethoxy)-2-(2,4,5-trifluoro-3-methylphenyl)ethyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 88670825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).