1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one

C26H38FN3O3 — CID 59016292

IUPAC1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one
SMILES[H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccn1C(F)C(=O)C(CC)CC
InChIInChI=1S/C26H38FN3O3/c1-9-16(10-2)21(32)23(27)30-12-11-29(24(30)28)15-20(31)17-13-18(25(3,4)5)22(33)19(14-17)26(6,7)8/h11-14,16,23,28,33H,9-10,15H2,1-8H3/b28-24-
InChIKeyJGNQHHYWUQLHKT-COOPMVRXSA-N
MW459.61 g/mol
LogP5.43
Rot. Bonds8

About 1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one

1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one (PubChem CID 59016292) has the molecular formula C26H38FN3O3 and a molecular weight of 459.61 g/mol. Its IUPAC name is 1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one.

Molecular Properties

Compound Name1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one
PubChem CID59016292
Molecular FormulaC26H38FN3O3
Molecular Weight459.61 g/mol
Exact Mass459.29
IUPAC Name1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one
SMILES[H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccn1C(F)C(=O)C(CC)CC
InChIInChI=1S/C26H38FN3O3/c1-9-16(10-2)21(32)23(27)30-12-11-29(24(30)28)15-20(31)17-13-18(25(3,4)5)22(33)19(14-17)26(6,7)8/h11-14,16,23,28,33H,9-10,15H2,1-8H3/b28-24-
InChIKeyJGNQHHYWUQLHKT-COOPMVRXSA-N
XLogP5.43
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one?
The IUPAC name of 1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one (CID 59016292) is 1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one.
What is the SMILES notation for 1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one?
The canonical SMILES for 1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one is [H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccn1C(F)C(=O)C(CC)CC.
What is the InChIKey of 1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one?
The InChIKey is JGNQHHYWUQLHKT-COOPMVRXSA-N. The full InChI is InChI=1S/C26H38FN3O3/c1-9-16(10-2)21(32)23(27)30-12-11-29(24(30)28)15-20(31)17-13-18(25(3,4)5)22(33)19(14-17)26(6,7)8/h11-14,16,23,28,33H,9-10,15H2,1-8H3/b28-24-.
What are the key properties of 1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one?
1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one has a molecular weight of 459.61 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazol-1-yl]-3-ethyl-1-fluoropentan-2-one is sourced from PubChem (CID 59016292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).