[5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid

C15H17N2O4P — CID 22459972

IUPAC[5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid
SMILESCC(C)(C)c1ccc2nc(-c3ccc(P(=O)(O)O)o3)[nH]c2c1
InChIInChI=1S/C15H17N2O4P/c1-15(2,3)9-4-5-10-11(8-9)17-14(16-10)12-6-7-13(21-12)22(18,19)20/h4-8H,1-3H3,(H,16,17)(H2,18,19,20)
InChIKeySYDJVQHSASSVIB-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.92
Rot. Bonds2

About [5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid

[5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid (PubChem CID 22459972) has the molecular formula C15H17N2O4P and a molecular weight of 320.29 g/mol. Its IUPAC name is [5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid
PubChem CID22459972
Molecular FormulaC15H17N2O4P
Molecular Weight320.29 g/mol
Exact Mass320.09
IUPAC Name[5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid
SMILESCC(C)(C)c1ccc2nc(-c3ccc(P(=O)(O)O)o3)[nH]c2c1
InChIInChI=1S/C15H17N2O4P/c1-15(2,3)9-4-5-10-11(8-9)17-14(16-10)12-6-7-13(21-12)22(18,19)20/h4-8H,1-3H3,(H,16,17)(H2,18,19,20)
InChIKeySYDJVQHSASSVIB-UHFFFAOYSA-N
XLogP2.92
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid?
The IUPAC name of [5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid (CID 22459972) is [5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid?
The canonical SMILES for [5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid is CC(C)(C)c1ccc2nc(-c3ccc(P(=O)(O)O)o3)[nH]c2c1.
What is the InChIKey of [5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid?
The InChIKey is SYDJVQHSASSVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O4P/c1-15(2,3)9-4-5-10-11(8-9)17-14(16-10)12-6-7-13(21-12)22(18,19)20/h4-8H,1-3H3,(H,16,17)(H2,18,19,20).
What are the key properties of [5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid?
[5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid has a molecular weight of 320.29 g/mol, XLogP of 2.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-tert-butyl-1H-benzimidazol-2-yl)furan-2-yl]phosphonic acid is sourced from PubChem (CID 22459972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).