tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate

C22H28FIO3 — CID 86703626

IUPACtert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate
SMILESCC(C)(C)OC(=O)c1cc(I)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C22H28FIO3/c1-21(2,3)27-20(25)16-7-18(24)19(8-17(16)23)26-12-22-9-13-4-14(10-22)6-15(5-13)11-22/h7-8,13-15H,4-6,9-12H2,1-3H3
InChIKeyWGHIBRGWTGWVHD-UHFFFAOYSA-N
MW486.37 g/mol
LogP5.98
Rot. Bonds4

About tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate

tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate (PubChem CID 86703626) has the molecular formula C22H28FIO3 and a molecular weight of 486.37 g/mol. Its IUPAC name is tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate.

Molecular Properties

Compound Nametert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate
PubChem CID86703626
Molecular FormulaC22H28FIO3
Molecular Weight486.37 g/mol
Exact Mass486.11
IUPAC Nametert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate
SMILESCC(C)(C)OC(=O)c1cc(I)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C22H28FIO3/c1-21(2,3)27-20(25)16-7-18(24)19(8-17(16)23)26-12-22-9-13-4-14(10-22)6-15(5-13)11-22/h7-8,13-15H,4-6,9-12H2,1-3H3
InChIKeyWGHIBRGWTGWVHD-UHFFFAOYSA-N
XLogP5.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.37
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate
CID 90017027
1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone
CID 123713237
4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
CID 86702897
tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653733
4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 86702859
tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate
CID 150490785
tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate
CID 118353600
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327
4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid
CID 163779750
tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate
CID 86703732
(2S,4R,5R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 130192392
1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone
CID 123816292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate?
The IUPAC name of tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate (CID 86703626) is tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate.
What is the SMILES notation for tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate?
The canonical SMILES for tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate is CC(C)(C)OC(=O)c1cc(I)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate?
The InChIKey is WGHIBRGWTGWVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FIO3/c1-21(2,3)27-20(25)16-7-18(24)19(8-17(16)23)26-12-22-9-13-4-14(10-22)6-15(5-13)11-22/h7-8,13-15H,4-6,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate?
tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate has a molecular weight of 486.37 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate is sourced from PubChem (CID 86703626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).