1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone

C32H45N3O2 — CID 59016266

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone
SMILES[H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(-c2ccccc2)n1CCC(CC)CC
InChIInChI=1S/C32H45N3O2/c1-9-22(10-2)16-17-35-27(23-14-12-11-13-15-23)20-34(30(35)33)21-28(36)24-18-25(31(3,4)5)29(37)26(19-24)32(6,7)8/h11-15,18-20,22,33,37H,9-10,16-17,21H2,1-8H3/b33-30-
InChIKeyADHKECAYNWLHNW-MEIHLTSWSA-N
MW503.73 g/mol
LogP7.45
Rot. Bonds9

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone (PubChem CID 59016266) has the molecular formula C32H45N3O2 and a molecular weight of 503.73 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone
PubChem CID59016266
Molecular FormulaC32H45N3O2
Molecular Weight503.73 g/mol
Exact Mass503.35
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone
SMILES[H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(-c2ccccc2)n1CCC(CC)CC
InChIInChI=1S/C32H45N3O2/c1-9-22(10-2)16-17-35-27(23-14-12-11-13-15-23)20-34(30(35)33)21-28(36)24-18-25(31(3,4)5)29(37)26(19-24)32(6,7)8/h11-15,18-20,22,33,37H,9-10,16-17,21H2,1-8H3/b33-30-
InChIKeyADHKECAYNWLHNW-MEIHLTSWSA-N
XLogP7.45
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 57.45
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-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone (CID 59016266) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone is [H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(-c2ccccc2)n1CCC(CC)CC.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone?
The InChIKey is ADHKECAYNWLHNW-MEIHLTSWSA-N. The full InChI is InChI=1S/C32H45N3O2/c1-9-22(10-2)16-17-35-27(23-14-12-11-13-15-23)20-34(30(35)33)21-28(36)24-18-25(31(3,4)5)29(37)26(19-24)32(6,7)8/h11-15,18-20,22,33,37H,9-10,16-17,21H2,1-8H3/b33-30-.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-(3-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone has a molecular weight of 503.73 g/mol, XLogP of 7.45, 9 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-ethylpentyl)-2-imino-4-phenylimidazol-1-yl]ethanone is sourced from PubChem (CID 59016266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).