[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol

C26H28N2O2 — CID 16995160

IUPAC[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
SMILESCc1cccc(OCCCCn2c(C(O)c3ccccc3)nc3ccccc32)c1C
InChIInChI=1S/C26H28N2O2/c1-19-11-10-16-24(20(19)2)30-18-9-8-17-28-23-15-7-6-14-22(23)27-26(28)25(29)21-12-4-3-5-13-21/h3-7,10-16,25,29H,8-9,17-18H2,1-2H3
InChIKeyLLPQDQCBTAYWHC-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.59
Rot. Bonds8

About [1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol

[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol (PubChem CID 16995160) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is [1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
PubChem CID16995160
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
SMILESCc1cccc(OCCCCn2c(C(O)c3ccccc3)nc3ccccc32)c1C
InChIInChI=1S/C26H28N2O2/c1-19-11-10-16-24(20(19)2)30-18-9-8-17-28-23-15-7-6-14-22(23)27-26(28)25(29)21-12-4-3-5-13-21/h3-7,10-16,25,29H,8-9,17-18H2,1-2H3
InChIKeyLLPQDQCBTAYWHC-UHFFFAOYSA-N
XLogP5.59
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.59
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
[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995174
[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995172
1-[4-(2,3-dimethylphenoxy)butyl]-2-methylbenzimidazole
CID 16995249
1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole
CID 18885216
[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995164
[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-phenylmethanol
CID 4898002
N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methoxyacetamide
CID 16969257
[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]-phenylmethanol
CID 16995122
1-[3-(2,3-dimethylphenoxy)propyl]-2-methylbenzimidazole
CID 16995230
4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009407
(R)-[1-(2-methoxyethyl)benzimidazol-2-yl]-phenylmethanol
CID 40699008

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol?
The IUPAC name of [1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol (CID 16995160) is [1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol.
What is the SMILES notation for [1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol?
The canonical SMILES for [1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol is Cc1cccc(OCCCCn2c(C(O)c3ccccc3)nc3ccccc32)c1C.
What is the InChIKey of [1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol?
The InChIKey is LLPQDQCBTAYWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-19-11-10-16-24(20(19)2)30-18-9-8-17-28-23-15-7-6-14-22(23)27-26(28)25(29)21-12-4-3-5-13-21/h3-7,10-16,25,29H,8-9,17-18H2,1-2H3.
What are the key properties of [1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol?
[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol has a molecular weight of 400.52 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol is sourced from PubChem (CID 16995160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).