1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone

C31H37N3O2 — CID 2858257

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone
SMILES[H]/N=c1\n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2n1Cc1ccc(C)cc1
InChIInChI=1S/C31H37N3O2/c1-20-12-14-21(15-13-20)18-33-25-10-8-9-11-26(25)34(29(33)32)19-27(35)22-16-23(30(2,3)4)28(36)24(17-22)31(5,6)7/h8-17,32,36H,18-19H2,1-7H3/b32-29-
InChIKeyJUSKTBCBJMYXCI-OVXWJCGASA-N
MW483.66 g/mol
LogP6.46
Rot. Bonds5

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone (PubChem CID 2858257) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone
PubChem CID2858257
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone
SMILES[H]/N=c1\n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2n1Cc1ccc(C)cc1
InChIInChI=1S/C31H37N3O2/c1-20-12-14-21(15-13-20)18-33-25-10-8-9-11-26(25)34(29(33)32)19-27(35)22-16-23(30(2,3)4)28(36)24(17-22)31(5,6)7/h8-17,32,36H,18-19H2,1-7H3/b32-29-
InChIKeyJUSKTBCBJMYXCI-OVXWJCGASA-N
XLogP6.46
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 56.46
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-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone (CID 2858257) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone is [H]/N=c1\n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2n1Cc1ccc(C)cc1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone?
The InChIKey is JUSKTBCBJMYXCI-OVXWJCGASA-N. The full InChI is InChI=1S/C31H37N3O2/c1-20-12-14-21(15-13-20)18-33-25-10-8-9-11-26(25)34(29(33)32)19-27(35)22-16-23(30(2,3)4)28(36)24(17-22)31(5,6)7/h8-17,32,36H,18-19H2,1-7H3/b32-29-.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone has a molecular weight of 483.66 g/mol, XLogP of 6.46, 5 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-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanone is sourced from PubChem (CID 2858257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).