2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium

C18H25BrClINO3+ — CID 163455342

IUPAC2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium
SMILESC=CCC(CO)(NC(=O)OC(C)(C)C)[I+]CCc1ccc(Br)cc1Cl
InChIInChI=1S/C18H24BrClINO3/c1-5-9-18(12-23,22-16(24)25-17(2,3)4)21-10-8-13-6-7-14(19)11-15(13)20/h5-7,11,23H,1,8-10,12H2,2-4H3/p+1
InChIKeyBJZDFVMZUVCINF-UHFFFAOYSA-O
MW545.66 g/mol
LogP1.52
Rot. Bonds8

About 2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium

2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium (PubChem CID 163455342) has the molecular formula C18H25BrClINO3+ and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium
PubChem CID163455342
Molecular FormulaC18H25BrClINO3+
Molecular Weight545.66 g/mol
Exact Mass543.97
IUPAC Name2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium
SMILESC=CCC(CO)(NC(=O)OC(C)(C)C)[I+]CCc1ccc(Br)cc1Cl
InChIInChI=1S/C18H24BrClINO3/c1-5-9-18(12-23,22-16(24)25-17(2,3)4)21-10-8-13-6-7-14(19)11-15(13)20/h5-7,11,23H,1,8-10,12H2,2-4H3/p+1
InChIKeyBJZDFVMZUVCINF-UHFFFAOYSA-O
XLogP1.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67286977
diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 46202880
tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate
CID 67287255
(2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 68745941
tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
CID 67287487
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
CID 107245367
(2R)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68802948
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 137346732
tert-butyl N-[1-[(2,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249857
tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate
CID 142690461

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium?
The IUPAC name of 2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium (CID 163455342) is 2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium.
What is the SMILES notation for 2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium?
The canonical SMILES for 2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium is C=CCC(CO)(NC(=O)OC(C)(C)C)[I+]CCc1ccc(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium?
The InChIKey is BJZDFVMZUVCINF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24BrClINO3/c1-5-9-18(12-23,22-16(24)25-17(2,3)4)21-10-8-13-6-7-14(19)11-15(13)20/h5-7,11,23H,1,8-10,12H2,2-4H3/p+1.
What are the key properties of 2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium?
2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium has a molecular weight of 545.66 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium is sourced from PubChem (CID 163455342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).