2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde

C24H19ClN2O3 — CID 86629424

IUPAC2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde
SMILESCC(C)c1cc2cc(Cl)cc(Cc3ccc(-c4nc5ccc(C=O)cc5[nH]4)o3)c2o1
InChIInChI=1S/C24H19ClN2O3/c1-13(2)22-11-16-9-17(25)8-15(23(16)30-22)10-18-4-6-21(29-18)24-26-19-5-3-14(12-28)7-20(19)27-24/h3-9,11-13H,10H2,1-2H3,(H,26,27)
InChIKeyZVBCPMOEUUGOSX-UHFFFAOYSA-N
MW418.88 g/mol
LogP6.75
Rot. Bonds5

About 2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde

2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde (PubChem CID 86629424) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde
PubChem CID86629424
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde
SMILESCC(C)c1cc2cc(Cl)cc(Cc3ccc(-c4nc5ccc(C=O)cc5[nH]4)o3)c2o1
InChIInChI=1S/C24H19ClN2O3/c1-13(2)22-11-16-9-17(25)8-15(23(16)30-22)10-18-4-6-21(29-18)24-26-19-5-3-14(12-28)7-20(19)27-24/h3-9,11-13H,10H2,1-2H3,(H,26,27)
InChIKeyZVBCPMOEUUGOSX-UHFFFAOYSA-N
XLogP6.75
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde (CID 86629424) is 2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde is CC(C)c1cc2cc(Cl)cc(Cc3ccc(-c4nc5ccc(C=O)cc5[nH]4)o3)c2o1.
What is the InChIKey of 2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde?
The InChIKey is ZVBCPMOEUUGOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-13(2)22-11-16-9-17(25)8-15(23(16)30-22)10-18-4-6-21(29-18)24-26-19-5-3-14(12-28)7-20(19)27-24/h3-9,11-13H,10H2,1-2H3,(H,26,27).
What are the key properties of 2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde?
2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde has a molecular weight of 418.88 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 86629424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).