2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid

C25H26N2O3 — CID 24966536

IUPAC2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1
InChIInChI=1S/C25H26N2O3/c28-24(29)18-1-6-21-22(10-18)27-23(26-21)14-30-20-4-2-19(3-5-20)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,26,27)(H,28,29)
InChIKeyHYJJDZUNMLTIFK-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.31
Rot. Bonds5

About 2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid

2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 24966536) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID24966536
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1
InChIInChI=1S/C25H26N2O3/c28-24(29)18-1-6-21-22(10-18)27-23(26-21)14-30-20-4-2-19(3-5-20)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,26,27)(H,28,29)
InChIKeyHYJJDZUNMLTIFK-UHFFFAOYSA-N
XLogP5.31
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid
CID 69080781
2-[(2,4-dichlorophenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 24812205
2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid
CID 112603089
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid
CID 10296199
3-[[(E)-3-[4-(1-adamantyl)phenoxy]prop-2-enoyl]amino]benzoic acid
CID 56967367
4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
6-fluoro-2-[(4-fluorophenoxy)methyl]-1H-benzimidazole
CID 23613775
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
N-[[[4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoyl]amino]carbamothioyl]benzamide
CID 172643756
N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide
CID 163397695

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid (CID 24966536) is 2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1.
What is the InChIKey of 2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is HYJJDZUNMLTIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c28-24(29)18-1-6-21-22(10-18)27-23(26-21)14-30-20-4-2-19(3-5-20)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,26,27)(H,28,29).
What are the key properties of 2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid?
2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 24966536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).