2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide

C27H18ClFN6O — CID 42631061

IUPAC2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc4nc(-c5cc(F)ccc5Oc5ccc(Cl)cc5)[nH]c4c3)[nH]c2c1
InChIInChI=1S/C27H18ClFN6O/c28-16-3-6-18(7-4-16)36-24-10-5-17(29)13-19(24)27-33-21-9-2-15(12-23(21)35-27)26-32-20-8-1-14(25(30)31)11-22(20)34-26/h1-13H,(H3,30,31)(H,32,34)(H,33,35)
InChIKeyHRHNSDAAODYVBQ-UHFFFAOYSA-N
MW496.93 g/mol
LogP6.64
Rot. Bonds5

About 2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide

2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 42631061) has the molecular formula C27H18ClFN6O and a molecular weight of 496.93 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID42631061
Molecular FormulaC27H18ClFN6O
Molecular Weight496.93 g/mol
Exact Mass496.12
IUPAC Name2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc4nc(-c5cc(F)ccc5Oc5ccc(Cl)cc5)[nH]c4c3)[nH]c2c1
InChIInChI=1S/C27H18ClFN6O/c28-16-3-6-18(7-4-16)36-24-10-5-17(29)13-19(24)27-33-21-9-2-15(12-23(21)35-27)26-32-20-8-1-14(25(30)31)11-22(20)34-26/h1-13H,(H3,30,31)(H,32,34)(H,33,35)
InChIKeyHRHNSDAAODYVBQ-UHFFFAOYSA-N
XLogP6.64
TPSA116.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.93
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide (CID 42631061) is 2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3ccc4nc(-c5cc(F)ccc5Oc5ccc(Cl)cc5)[nH]c4c3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is HRHNSDAAODYVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN6O/c28-16-3-6-18(7-4-16)36-24-10-5-17(29)13-19(24)27-33-21-9-2-15(12-23(21)35-27)26-32-20-8-1-14(25(30)31)11-22(20)34-26/h1-13H,(H3,30,31)(H,32,34)(H,33,35).
What are the key properties of 2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 496.93 g/mol, XLogP of 6.64, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenoxy)-5-fluorophenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 42631061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).