1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone

C26H33N3O2 — CID 1047176

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H33N3O2/c1-8-13-28-20-11-9-10-12-21(20)29(24(28)27)16-22(30)17-14-18(25(2,3)4)23(31)19(15-17)26(5,6)7/h8-12,14-15,27,31H,1,13,16H2,2-7H3/b27-24+
InChIKeyRFKDFFAILWMHDO-SOYKGTTHSA-N
MW419.57 g/mol
LogP5.29
Rot. Bonds5

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone (PubChem CID 1047176) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone
PubChem CID1047176
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone
SMILES[H]/N=c1\n(CC=C)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H33N3O2/c1-8-13-28-20-11-9-10-12-21(20)29(24(28)27)16-22(30)17-14-18(25(2,3)4)23(31)19(15-17)26(5,6)7/h8-12,14-15,27,31H,1,13,16H2,2-7H3/b27-24+
InChIKeyRFKDFFAILWMHDO-SOYKGTTHSA-N
XLogP5.29
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone (CID 1047176) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone is [H]/N=c1\n(CC=C)c2ccccc2n1CC(=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-prop-2-enylbenzimidazol-1-yl)ethanone?
The InChIKey is RFKDFFAILWMHDO-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-8-13-28-20-11-9-10-12-21(20)29(24(28)27)16-22(30)17-14-18(25(2,3)4)23(31)19(15-17)26(5,6)7/h8-12,14-15,27,31H,1,13,16H2,2-7H3/b27-24+.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanone has a molecular weight of 419.57 g/mol, XLogP of 5.29, 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-prop-2-enylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 1047176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).