N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide

C20H15Cl4N5O2 — CID 57328618

IUPACN-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide
SMILESO=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12
InChIInChI=1S/C20H15Cl4N5O2/c21-10-2-3-11(13(22)8-10)19-27-15-12(4-5-14(30)16(15)28-19)20(31)25-6-1-7-29-9-26-17(23)18(29)24/h2-5,8-9,30H,1,6-7H2,(H,25,31)(H,27,28)
InChIKeyBFVDVXCPMOHDSM-UHFFFAOYSA-N
MW499.19 g/mol
LogP5.57
Rot. Bonds6

About N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide

N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide (PubChem CID 57328618) has the molecular formula C20H15Cl4N5O2 and a molecular weight of 499.19 g/mol. Its IUPAC name is N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide
PubChem CID57328618
Molecular FormulaC20H15Cl4N5O2
Molecular Weight499.19 g/mol
Exact Mass497.00
IUPAC NameN-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide
SMILESO=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12
InChIInChI=1S/C20H15Cl4N5O2/c21-10-2-3-11(13(22)8-10)19-27-15-12(4-5-14(30)16(15)28-19)20(31)25-6-1-7-29-9-26-17(23)18(29)24/h2-5,8-9,30H,1,6-7H2,(H,25,31)(H,27,28)
InChIKeyBFVDVXCPMOHDSM-UHFFFAOYSA-N
XLogP5.57
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.19
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide (CID 57328618) is N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide is O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12.
What is the InChIKey of N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide?
The InChIKey is BFVDVXCPMOHDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl4N5O2/c21-10-2-3-11(13(22)8-10)19-27-15-12(4-5-14(30)16(15)28-19)20(31)25-6-1-7-29-9-26-17(23)18(29)24/h2-5,8-9,30H,1,6-7H2,(H,25,31)(H,27,28).
What are the key properties of N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide?
N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide has a molecular weight of 499.19 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dichloroimidazol-1-yl)propyl]-2-(2,4-dichlorophenyl)-7-hydroxy-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 57328618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).