[5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid

C18H16N3O4P — CID 44626845

IUPAC[5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid
SMILESNc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccccc1
InChIInChI=1S/C18H16N3O4P/c19-13-7-4-8-14-17(13)20-18(15-9-10-16(25-15)26(22,23)24)21(14)11-12-5-2-1-3-6-12/h1-10H,11,19H2,(H2,22,23,24)
InChIKeyVZRSQFOSYLPEJG-UHFFFAOYSA-N
MW369.32 g/mol
LogP2.73
Rot. Bonds4

About [5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid

[5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid (PubChem CID 44626845) has the molecular formula C18H16N3O4P and a molecular weight of 369.32 g/mol. Its IUPAC name is [5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid
PubChem CID44626845
Molecular FormulaC18H16N3O4P
Molecular Weight369.32 g/mol
Exact Mass369.09
IUPAC Name[5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid
SMILESNc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccccc1
InChIInChI=1S/C18H16N3O4P/c19-13-7-4-8-14-17(13)20-18(15-9-10-16(25-15)26(22,23)24)21(14)11-12-5-2-1-3-6-12/h1-10H,11,19H2,(H2,22,23,24)
InChIKeyVZRSQFOSYLPEJG-UHFFFAOYSA-N
XLogP2.73
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid?
The IUPAC name of [5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid (CID 44626845) is [5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid?
The canonical SMILES for [5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid is Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccccc1.
What is the InChIKey of [5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid?
The InChIKey is VZRSQFOSYLPEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N3O4P/c19-13-7-4-8-14-17(13)20-18(15-9-10-16(25-15)26(22,23)24)21(14)11-12-5-2-1-3-6-12/h1-10H,11,19H2,(H2,22,23,24).
What are the key properties of [5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid?
[5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid has a molecular weight of 369.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-1-benzylbenzimidazol-2-yl)furan-2-yl]phosphonic acid is sourced from PubChem (CID 44626845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).