1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole

C30H27ClN2O — CID 16987436

IUPAC1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole
SMILESCc1cc(OCCCn2c(Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C30H27ClN2O/c1-22-20-26(16-17-27(22)31)34-19-7-18-33-29-11-6-5-10-28(29)32-30(33)21-23-12-14-25(15-13-23)24-8-3-2-4-9-24/h2-6,8-17,20H,7,18-19,21H2,1H3
InChIKeyYZWFYXOVIRPYFQ-UHFFFAOYSA-N
MW467.01 g/mol
LogP7.73
Rot. Bonds8

About 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole

1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole (PubChem CID 16987436) has the molecular formula C30H27ClN2O and a molecular weight of 467.01 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole
PubChem CID16987436
Molecular FormulaC30H27ClN2O
Molecular Weight467.01 g/mol
Exact Mass466.18
IUPAC Name1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole
SMILESCc1cc(OCCCn2c(Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C30H27ClN2O/c1-22-20-26(16-17-27(22)31)34-19-7-18-33-29-11-6-5-10-28(29)32-30(33)21-23-12-14-25(15-13-23)24-8-3-2-4-9-24/h2-6,8-17,20H,7,18-19,21H2,1H3
InChIKeyYZWFYXOVIRPYFQ-UHFFFAOYSA-N
XLogP7.73
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-naphthalen-2-yloxypropyl)-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987446
2-benzyl-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16995599
N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 16979968
[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]methanol
CID 5090775
1-[4-(4-chloro-3-methylphenoxy)butyl]-2-[(2-chlorophenyl)methyl]benzimidazole
CID 16995771
2-[(4-chlorophenyl)methyl]-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 18878460
2-[(4-methoxyphenyl)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879090
2-benzyl-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18879081
N-[[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]methyl]-N-methylacetamide
CID 6494355
1-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995937
2-[(2-chlorophenyl)methyl]-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole
CID 16995768
1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole
CID 17001450

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole?
The IUPAC name of 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole (CID 16987436) is 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole.
What is the SMILES notation for 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole?
The canonical SMILES for 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole is Cc1cc(OCCCn2c(Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)ccc1Cl.
What is the InChIKey of 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole?
The InChIKey is YZWFYXOVIRPYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O/c1-22-20-26(16-17-27(22)31)34-19-7-18-33-29-11-6-5-10-28(29)32-30(33)21-23-12-14-25(15-13-23)24-8-3-2-4-9-24/h2-6,8-17,20H,7,18-19,21H2,1H3.
What are the key properties of 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole?
1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole has a molecular weight of 467.01 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole is sourced from PubChem (CID 16987436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).