propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate

C16H23BrINO3 — CID 126601908

IUPACpropan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(I)c1Br
InChIInChI=1S/C16H23BrINO3/c1-8(2)21-15(20)14(22-16(5,6)7)11-9(3)19-10(4)12(17)13(11)18/h8,14H,1-7H3
InChIKeyWIPFBHDSQBJUGF-UHFFFAOYSA-N
MW484.17 g/mol
LogP4.87
Rot. Bonds4

About propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126601908) has the molecular formula C16H23BrINO3 and a molecular weight of 484.17 g/mol. Its IUPAC name is propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID126601908
Molecular FormulaC16H23BrINO3
Molecular Weight484.17 g/mol
Exact Mass482.99
IUPAC Namepropan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(I)c1Br
InChIInChI=1S/C16H23BrINO3/c1-8(2)21-15(20)14(22-16(5,6)7)11-9(3)19-10(4)12(17)13(11)18/h8,14H,1-7H3
InChIKeyWIPFBHDSQBJUGF-UHFFFAOYSA-N
XLogP4.87
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.17
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

Isopropyl (S)-2-(5-bromo-4-(4,4-dimethylpiperidin-1-YL)-2,6-dimethylpyridin-3-YL)-2-(tert-butoxy)acetate
CID 118307891
propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 124189812
Propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118307737
(S)-isopropyl 2-(5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-(tert-butoxy)acetate
CID 118307738
Propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118307849
(S)-isopropyl 2-(5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-(tert-butoxy)acetate
CID 118307850
Propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118307867
(S)-isopropyl 2-(5-bromo-2,6-dimethyl-4-(4-(trifluoromethyl)piperidin-1-yl)pyridin-3-yl)-2-(tert-butoxy)acetate
CID 118307868
propan-2-yl (2S)-2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethylpyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126590269
2-[5-Bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134607761
2-[5-Bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134607765
Propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 137378842

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126601908) is propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(I)c1Br.
What is the InChIKey of propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is WIPFBHDSQBJUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrINO3/c1-8(2)21-15(20)14(22-16(5,6)7)11-9(3)19-10(4)12(17)13(11)18/h8,14H,1-7H3.
What are the key properties of propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 484.17 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-bromo-4-iodo-2,6-dimethyl-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126601908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).