2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole

C29H30BN3O3 — CID 91440014

IUPAC2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole
SMILESCOc1ccc(Cc2[nH]c(-c3nc4ccccc4[nH]3)c3cc(B4OC(C)(C)C(C)(C)O4)ccc23)cc1
InChIInChI=1S/C29H30BN3O3/c1-28(2)29(3,4)36-30(35-28)19-12-15-21-22(17-19)26(27-32-23-8-6-7-9-24(23)33-27)31-25(21)16-18-10-13-20(34-5)14-11-18/h6-15,17,31H,16H2,1-5H3,(H,32,33)
InChIKeyOJJGRXUZQXGMKO-UHFFFAOYSA-N
MW479.39 g/mol
LogP5.61
Rot. Bonds5

About 2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole

2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole (PubChem CID 91440014) has the molecular formula C29H30BN3O3 and a molecular weight of 479.39 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole
PubChem CID91440014
Molecular FormulaC29H30BN3O3
Molecular Weight479.39 g/mol
Exact Mass479.24
IUPAC Name2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole
SMILESCOc1ccc(Cc2[nH]c(-c3nc4ccccc4[nH]3)c3cc(B4OC(C)(C)C(C)(C)O4)ccc23)cc1
InChIInChI=1S/C29H30BN3O3/c1-28(2)29(3,4)36-30(35-28)19-12-15-21-22(17-19)26(27-32-23-8-6-7-9-24(23)33-27)31-25(21)16-18-10-13-20(34-5)14-11-18/h6-15,17,31H,16H2,1-5H3,(H,32,33)
InChIKeyOJJGRXUZQXGMKO-UHFFFAOYSA-N
XLogP5.61
TPSA72.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.39
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole
CID 168554651
2-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1H-benzimidazole
CID 2437616
[3-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]phenyl]methanol;3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis([3-(5-bromo-4-methyl-3-pyridinyl)phenyl]methanol);3,5-dibromo-4-methylpyridine;[3-(hydroxymethyl)phenyl]boronic acid
CID 158922462
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-(6-methoxynaphthalen-2-yl)-1H-benzimidazole
CID 56925290
3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 53425654
9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-benzo[b]carbazole
CID 151324899
[4-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]-2-pyridinyl]methanol;3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis([3-(5-bromo-4-methyl-3-pyridinyl)phenyl]methanol);3,5-dibromo-4-methylpyridine;[3-(hydroxymethyl)phenyl]boronic acid
CID 157107564
2-(2-fluoro-4-methoxyphenyl)-1H-benzimidazole
CID 83402422
2-(1H-benzimidazol-2-yl)-4-methoxyphenol
CID 135463022
CID 174060843
CID 174060843
3-(1H-benzimidazol-2-yl)-6-methoxy-1,4-dimethyl-9H-carbazole
CID 168554394

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole?
The IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole (CID 91440014) is 2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole is COc1ccc(Cc2[nH]c(-c3nc4ccccc4[nH]3)c3cc(B4OC(C)(C)C(C)(C)O4)ccc23)cc1.
What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole?
The InChIKey is OJJGRXUZQXGMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BN3O3/c1-28(2)29(3,4)36-30(35-28)19-12-15-21-22(17-19)26(27-32-23-8-6-7-9-24(23)33-27)31-25(21)16-18-10-13-20(34-5)14-11-18/h6-15,17,31H,16H2,1-5H3,(H,32,33).
What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole?
2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole has a molecular weight of 479.39 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methoxyphenyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindol-1-yl]-1H-benzimidazole is sourced from PubChem (CID 91440014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).