1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone

C26H40FN3O2 — CID 59016221

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone
SMILES[H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccn1CC(F)C(CC)CC
InChIInChI=1S/C26H40FN3O2/c1-9-17(10-2)21(27)15-29-11-12-30(24(29)28)16-22(31)18-13-19(25(3,4)5)23(32)20(14-18)26(6,7)8/h11-14,17,21,28,32H,9-10,15-16H2,1-8H3/b28-24+
InChIKeyXURQJYMUTPSGIP-ZZIIXHQDSA-N
MW445.62 g/mol
LogP5.73
Rot. Bonds8

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone (PubChem CID 59016221) has the molecular formula C26H40FN3O2 and a molecular weight of 445.62 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone
PubChem CID59016221
Molecular FormulaC26H40FN3O2
Molecular Weight445.62 g/mol
Exact Mass445.31
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone
SMILES[H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccn1CC(F)C(CC)CC
InChIInChI=1S/C26H40FN3O2/c1-9-17(10-2)21(27)15-29-11-12-30(24(29)28)16-22(31)18-13-19(25(3,4)5)23(32)20(14-18)26(6,7)8/h11-14,17,21,28,32H,9-10,15-16H2,1-8H3/b28-24+
InChIKeyXURQJYMUTPSGIP-ZZIIXHQDSA-N
XLogP5.73
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.62
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone (CID 59016221) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone is [H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccn1CC(F)C(CC)CC.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone?
The InChIKey is XURQJYMUTPSGIP-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H40FN3O2/c1-9-17(10-2)21(27)15-29-11-12-30(24(29)28)16-22(31)18-13-19(25(3,4)5)23(32)20(14-18)26(6,7)8/h11-14,17,21,28,32H,9-10,15-16H2,1-8H3/b28-24+.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone has a molecular weight of 445.62 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethyl-2-fluoropentyl)-2-iminoimidazol-1-yl]ethanone is sourced from PubChem (CID 59016221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).