[1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide

C34H46FIN2O4 — CID 158726567

IUPAC[1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide
SMILESC.C[N+](C)(C)C(Cc1ccccc1)C(=O)NCCCCCCCCOc1ccc(OC(=O)c2ccccc2F)cc1.[I-]
InChIInChI=1S/C33H41FN2O4.CH4.HI/c1-36(2,3)31(25-26-15-9-8-10-16-26)32(37)35-23-13-6-4-5-7-14-24-39-27-19-21-28(22-20-27)40-33(38)29-17-11-12-18-30(29)34;;/h8-12,15-22,31H,4-7,13-14,23-25H2,1-3H3;1H4;1H
InChIKeyNYRRHANBKDOSOT-UHFFFAOYSA-N
MW692.65 g/mol
LogP3.84
Rot. Bonds16

About [1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide

[1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide (PubChem CID 158726567) has the molecular formula C34H46FIN2O4 and a molecular weight of 692.65 g/mol. Its IUPAC name is [1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide.

Molecular Properties

Compound Name[1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide
PubChem CID158726567
Molecular FormulaC34H46FIN2O4
Molecular Weight692.65 g/mol
Exact Mass692.25
IUPAC Name[1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide
SMILESC.C[N+](C)(C)C(Cc1ccccc1)C(=O)NCCCCCCCCOc1ccc(OC(=O)c2ccccc2F)cc1.[I-]
InChIInChI=1S/C33H41FN2O4.CH4.HI/c1-36(2,3)31(25-26-15-9-8-10-16-26)32(37)35-23-13-6-4-5-7-14-24-39-27-19-21-28(22-20-27)40-33(38)29-17-11-12-18-30(29)34;;/h8-12,15-22,31H,4-7,13-14,23-25H2,1-3H3;1H4;1H
InChIKeyNYRRHANBKDOSOT-UHFFFAOYSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.65
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
CID 10233973
[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
CID 59989688
N-[4-(4-chlorophenoxy)butyl]-2-fluorobenzamide
CID 17459278
[1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
CID 10233778
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
(2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 55935368
trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium
CID 10212219
[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
CID 85105364
[4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 10305652
[1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
CID 10190095
[4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate
CID 531419
2-(1-methylpyrrolidin-1-ium-1-yl)-3-phenyl-N-[8-(4-phenylmethoxyphenoxy)octyl]propanamide iodide
CID 10168685

Frequently Asked Questions

What is the IUPAC name of [1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide?
The IUPAC name of [1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide (CID 158726567) is [1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide.
What is the SMILES notation for [1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide?
The canonical SMILES for [1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide is C.C[N+](C)(C)C(Cc1ccccc1)C(=O)NCCCCCCCCOc1ccc(OC(=O)c2ccccc2F)cc1.[I-].
What is the InChIKey of [1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide?
The InChIKey is NYRRHANBKDOSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN2O4.CH4.HI/c1-36(2,3)31(25-26-15-9-8-10-16-26)32(37)35-23-13-6-4-5-7-14-24-39-27-19-21-28(22-20-27)40-33(38)29-17-11-12-18-30(29)34;;/h8-12,15-22,31H,4-7,13-14,23-25H2,1-3H3;1H4;1H.
What are the key properties of [1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide?
[1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide has a molecular weight of 692.65 g/mol, XLogP of 3.84, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide is sourced from PubChem (CID 158726567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).