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

C32H39N3O2 — CID 16678573

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]propan-1-one
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(C)C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H39N3O2/c1-20-13-15-22(16-14-20)19-34-26-11-9-10-12-27(26)35(30(34)33)21(2)28(36)23-17-24(31(3,4)5)29(37)25(18-23)32(6,7)8/h9-18,21,33,37H,19H2,1-8H3/b33-30-
InChIKeyORIJXAQCSDDFKK-MEIHLTSWSA-N
MW497.68 g/mol
LogP7.02
Rot. Bonds5

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]propan-1-one (PubChem CID 16678573) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]propan-1-one
PubChem CID16678573
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]propan-1-one
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(C)C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H39N3O2/c1-20-13-15-22(16-14-20)19-34-26-11-9-10-12-27(26)35(30(34)33)21(2)28(36)23-17-24(31(3,4)5)29(37)25(18-23)32(6,7)8/h9-18,21,33,37H,19H2,1-8H3/b33-30-
InChIKeyORIJXAQCSDDFKK-MEIHLTSWSA-N
XLogP7.02
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 57.02
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]propan-1-one?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]propan-1-one (CID 16678573) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]propan-1-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]propan-1-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]propan-1-one is [H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(C)C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]propan-1-one?
The InChIKey is ORIJXAQCSDDFKK-MEIHLTSWSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-20-13-15-22(16-14-20)19-34-26-11-9-10-12-27(26)35(30(34)33)21(2)28(36)23-17-24(31(3,4)5)29(37)25(18-23)32(6,7)8/h9-18,21,33,37H,19H2,1-8H3/b33-30-.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]propan-1-one?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]propan-1-one has a molecular weight of 497.68 g/mol, XLogP of 7.02, 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]propan-1-one is sourced from PubChem (CID 16678573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).