ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate

C25H29ClFN3O3 — CID 129026941

IUPACethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate
SMILESCCOC(=O)C[C@H](N)CCCOc1ccccc1Cn1c(C)cnc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H29ClFN3O3/c1-3-32-24(31)14-20(28)8-6-12-33-23-9-5-4-7-19(23)16-30-17(2)15-29-25(30)18-10-11-21(26)22(27)13-18/h4-5,7,9-11,13,15,20H,3,6,8,12,14,16,28H2,1-2H3/t20-/m1/s1
InChIKeyIQFLHRCNBYDDKP-HXUWFJFHSA-N
MW473.98 g/mol
LogP5.14
Rot. Bonds11

About ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate

ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate (PubChem CID 129026941) has the molecular formula C25H29ClFN3O3 and a molecular weight of 473.98 g/mol. Its IUPAC name is ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate
PubChem CID129026941
Molecular FormulaC25H29ClFN3O3
Molecular Weight473.98 g/mol
Exact Mass473.19
IUPAC Nameethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate
SMILESCCOC(=O)C[C@H](N)CCCOc1ccccc1Cn1c(C)cnc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H29ClFN3O3/c1-3-32-24(31)14-20(28)8-6-12-33-23-9-5-4-7-19(23)16-30-17(2)15-29-25(30)18-10-11-21(26)22(27)13-18/h4-5,7,9-11,13,15,20H,3,6,8,12,14,16,28H2,1-2H3/t20-/m1/s1
InChIKeyIQFLHRCNBYDDKP-HXUWFJFHSA-N
XLogP5.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate with MolForge

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Related Compounds

(3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129027008
(3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129027021
ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 121269552
ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate
CID 129027012
6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 138488028
3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 126752364
(3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129026927
(4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol
CID 159245260
2-(4-iodophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;(4R)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole
CID 157138534
ethyl (3R)-3-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 149101647
6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 121270316
ethyl 3-(4-chloro-3-fluorophenyl)-5-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]pentanoate
CID 160745769

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate?
The IUPAC name of ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate (CID 129026941) is ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate is CCOC(=O)C[C@H](N)CCCOc1ccccc1Cn1c(C)cnc1-c1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate?
The InChIKey is IQFLHRCNBYDDKP-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29ClFN3O3/c1-3-32-24(31)14-20(28)8-6-12-33-23-9-5-4-7-19(23)16-30-17(2)15-29-25(30)18-10-11-21(26)22(27)13-18/h4-5,7,9-11,13,15,20H,3,6,8,12,14,16,28H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate?
ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate has a molecular weight of 473.98 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate is sourced from PubChem (CID 129026941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).