1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole

C31H30N2OS — CID 18878382

IUPAC1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
SMILESCc1cccc(OCCCCn2c(C(Sc3ccccc3)c3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C31H30N2OS/c1-24-13-12-16-26(23-24)34-22-11-10-21-33-29-20-9-8-19-28(29)32-31(33)30(25-14-4-2-5-15-25)35-27-17-6-3-7-18-27/h2-9,12-20,23,30H,10-11,21-22H2,1H3
InChIKeyQNLIQRUJOOYVFM-UHFFFAOYSA-N
MW478.66 g/mol
LogP8.09
Rot. Bonds10

About 1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole

1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole (PubChem CID 18878382) has the molecular formula C31H30N2OS and a molecular weight of 478.66 g/mol. Its IUPAC name is 1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
PubChem CID18878382
Molecular FormulaC31H30N2OS
Molecular Weight478.66 g/mol
Exact Mass478.21
IUPAC Name1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
SMILESCc1cccc(OCCCCn2c(C(Sc3ccccc3)c3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C31H30N2OS/c1-24-13-12-16-26(23-24)34-22-11-10-21-33-29-20-9-8-19-28(29)32-31(33)30(25-14-4-2-5-15-25)35-27-17-6-3-7-18-27/h2-9,12-20,23,30H,10-11,21-22H2,1H3
InChIKeyQNLIQRUJOOYVFM-UHFFFAOYSA-N
XLogP8.09
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[phenyl(phenylsulfanyl)methyl]benzimidazole
CID 18878377
1-butyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
CID 18878314
N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide
CID 7366416
N-[1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide
CID 2987533
[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995174
1-[4-(4-methylphenoxy)butyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
CID 18877885
1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole
CID 16996565
2-benzhydryl-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 16987277
3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide
CID 16967105
[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995172
1-butyl-2-[1-(3-methylphenoxy)ethyl]benzimidazole
CID 18877810
N-[(1S)-1-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]formamide
CID 7366573

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole?
The IUPAC name of 1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole (CID 18878382) is 1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole.
What is the SMILES notation for 1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole?
The canonical SMILES for 1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole is Cc1cccc(OCCCCn2c(C(Sc3ccccc3)c3ccccc3)nc3ccccc32)c1.
What is the InChIKey of 1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole?
The InChIKey is QNLIQRUJOOYVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2OS/c1-24-13-12-16-26(23-24)34-22-11-10-21-33-29-20-9-8-19-28(29)32-31(33)30(25-14-4-2-5-15-25)35-27-17-6-3-7-18-27/h2-9,12-20,23,30H,10-11,21-22H2,1H3.
What are the key properties of 1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole?
1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole has a molecular weight of 478.66 g/mol, XLogP of 8.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole is sourced from PubChem (CID 18878382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).