[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol

C28H32N2O2 — CID 16995164

IUPAC[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
SMILESCc1ccc(C(C)C)c(OCCCCn2c(C(O)c3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C28H32N2O2/c1-20(2)23-16-15-21(3)19-26(23)32-18-10-9-17-30-25-14-8-7-13-24(25)29-28(30)27(31)22-11-5-4-6-12-22/h4-8,11-16,19-20,27,31H,9-10,17-18H2,1-3H3
InChIKeyUKLSNFNOEIRQNT-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.41
Rot. Bonds9

About [1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol

[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol (PubChem CID 16995164) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is [1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
PubChem CID16995164
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
SMILESCc1ccc(C(C)C)c(OCCCCn2c(C(O)c3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C28H32N2O2/c1-20(2)23-16-15-21(3)19-26(23)32-18-10-9-17-30-25-14-8-7-13-24(25)29-28(30)27(31)22-11-5-4-6-12-22/h4-8,11-16,19-20,27,31H,9-10,17-18H2,1-3H3
InChIKeyUKLSNFNOEIRQNT-UHFFFAOYSA-N
XLogP6.41
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methanol
CID 16995165
(1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol
CID 92716850
[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995174
[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995160
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-phenylbenzimidazole
CID 18879096
1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole
CID 18879267
2-benzhydryl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16987294
[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995172
2-(2-methylphenyl)-1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazole
CID 18879213
4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009411
2-(4-chlorophenyl)-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16973098
3,4,5-trimethoxy-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009880

Frequently Asked Questions

What is the IUPAC name of [1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol?
The IUPAC name of [1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol (CID 16995164) is [1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol.
What is the SMILES notation for [1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol?
The canonical SMILES for [1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol is Cc1ccc(C(C)C)c(OCCCCn2c(C(O)c3ccccc3)nc3ccccc32)c1.
What is the InChIKey of [1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol?
The InChIKey is UKLSNFNOEIRQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-20(2)23-16-15-21(3)19-26(23)32-18-10-9-17-30-25-14-8-7-13-24(25)29-28(30)27(31)22-11-5-4-6-12-22/h4-8,11-16,19-20,27,31H,9-10,17-18H2,1-3H3.
What are the key properties of [1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol?
[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol has a molecular weight of 428.58 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol is sourced from PubChem (CID 16995164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).