2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde

C23H21ClN2O3 — CID 89227089

IUPAC2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde
SMILESCCCCOc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(C=O)cc3[nH]2)o1
InChIInChI=1S/C23H21ClN2O3/c1-2-3-10-28-21-8-5-17(24)12-16(21)13-18-6-9-22(29-18)23-25-19-7-4-15(14-27)11-20(19)26-23/h4-9,11-12,14H,2-3,10,13H2,1H3,(H,25,26)
InChIKeyIRVPGDZCGGYXLI-UHFFFAOYSA-N
MW408.89 g/mol
LogP6.06
Rot. Bonds8

About 2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde

2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde (PubChem CID 89227089) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde
PubChem CID89227089
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde
SMILESCCCCOc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(C=O)cc3[nH]2)o1
InChIInChI=1S/C23H21ClN2O3/c1-2-3-10-28-21-8-5-17(24)12-16(21)13-18-6-9-22(29-18)23-25-19-7-4-15(14-27)11-20(19)26-23/h4-9,11-12,14H,2-3,10,13H2,1H3,(H,25,26)
InChIKeyIRVPGDZCGGYXLI-UHFFFAOYSA-N
XLogP6.06
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[(2-butoxy-5-chlorophenyl)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

Related Compounds

4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine
CID 71051988
2-[5-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde
CID 86629424
2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-oxazol-4-yl]-3H-benzimidazole-5-carbaldehyde
CID 59786349
N-[[2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]-2-methoxy-N-methylethanamine
CID 59845900
2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride
CID 69241633
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 69242772
methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate
CID 69184599
4-butoxybenzene-1,3-dicarbaldehyde
CID 155702679
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 84756504
5-[(2-butoxy-5-chlorophenyl)methyl]-N-(2-fluorophenyl)furan-2-carboxamide
CID 71051932
4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde
CID 87449590

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde (CID 89227089) is 2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde is CCCCOc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(C=O)cc3[nH]2)o1.
What is the InChIKey of 2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde?
The InChIKey is IRVPGDZCGGYXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-2-3-10-28-21-8-5-17(24)12-16(21)13-18-6-9-22(29-18)23-25-19-7-4-15(14-27)11-20(19)26-23/h4-9,11-12,14H,2-3,10,13H2,1H3,(H,25,26).
What are the key properties of 2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde?
2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde has a molecular weight of 408.89 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 89227089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).