[5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid

C15H17ClN3O4P — CID 44627038

IUPAC[5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Cl)ccc21
InChIInChI=1S/C15H17ClN3O4P/c1-8(2)7-19-10-4-3-9(16)13(17)14(10)18-15(19)11-5-6-12(23-11)24(20,21)22/h3-6,8H,7,17H2,1-2H3,(H2,20,21,22)
InChIKeyNLMLWNQVPDVGOC-UHFFFAOYSA-N
MW369.75 g/mol
LogP2.99
Rot. Bonds4

About [5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid

[5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid (PubChem CID 44627038) has the molecular formula C15H17ClN3O4P and a molecular weight of 369.75 g/mol. Its IUPAC name is [5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
PubChem CID44627038
Molecular FormulaC15H17ClN3O4P
Molecular Weight369.75 g/mol
Exact Mass369.06
IUPAC Name[5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Cl)ccc21
InChIInChI=1S/C15H17ClN3O4P/c1-8(2)7-19-10-4-3-9(16)13(17)14(10)18-15(19)11-5-6-12(23-11)24(20,21)22/h3-6,8H,7,17H2,1-2H3,(H2,20,21,22)
InChIKeyNLMLWNQVPDVGOC-UHFFFAOYSA-N
XLogP2.99
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.75
LogP ≤ 52.99
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-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid (CID 44627038) is [5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid is CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Cl)ccc21.
What is the InChIKey of [5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The InChIKey is NLMLWNQVPDVGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN3O4P/c1-8(2)7-19-10-4-3-9(16)13(17)14(10)18-15(19)11-5-6-12(23-11)24(20,21)22/h3-6,8H,7,17H2,1-2H3,(H2,20,21,22).
What are the key properties of [5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
[5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid has a molecular weight of 369.75 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 44627038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).