2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole

C27H23ClN4O — CID 118707418

IUPAC2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole
SMILESClc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C27H23ClN4O/c28-20-7-5-19(6-8-20)25-13-14-26(33-25)27-30-23-3-1-2-4-24(23)32(27)22-11-9-21(10-12-22)31-17-15-29-16-18-31/h1-14,29H,15-18H2
InChIKeyAAOLMRSBCMGWDX-UHFFFAOYSA-N
MW454.96 g/mol
LogP6.02
Rot. Bonds4

About 2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole

2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole (PubChem CID 118707418) has the molecular formula C27H23ClN4O and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole
PubChem CID118707418
Molecular FormulaC27H23ClN4O
Molecular Weight454.96 g/mol
Exact Mass454.16
IUPAC Name2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole
SMILESClc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C27H23ClN4O/c28-20-7-5-19(6-8-20)25-13-14-26(33-25)27-30-23-3-1-2-4-24(23)32(27)22-11-9-21(10-12-22)31-17-15-29-16-18-31/h1-14,29H,15-18H2
InChIKeyAAOLMRSBCMGWDX-UHFFFAOYSA-N
XLogP6.02
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole?
The IUPAC name of 2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole (CID 118707418) is 2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole is Clc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccc(N4CCNCC4)cc3)o2)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole?
The InChIKey is AAOLMRSBCMGWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O/c28-20-7-5-19(6-8-20)25-13-14-26(33-25)27-30-23-3-1-2-4-24(23)32(27)22-11-9-21(10-12-22)31-17-15-29-16-18-31/h1-14,29H,15-18H2.
What are the key properties of 2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole?
2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole has a molecular weight of 454.96 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)furan-2-yl]-1-(4-piperazin-1-ylphenyl)benzimidazole is sourced from PubChem (CID 118707418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).