1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole

C24H23F3N2O2 — CID 46308658

IUPAC1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole
SMILESCCOCCCn1c(COc2ccc3ccccc3c2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H23F3N2O2/c1-2-30-13-5-12-29-22-11-9-19(24(25,26)27)15-21(22)28-23(29)16-31-20-10-8-17-6-3-4-7-18(17)14-20/h3-4,6-11,14-15H,2,5,12-13,16H2,1H3
InChIKeyKWPKBJDZECXPNK-UHFFFAOYSA-N
MW428.45 g/mol
LogP6.21
Rot. Bonds8

About 1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole

1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole (PubChem CID 46308658) has the molecular formula C24H23F3N2O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole
PubChem CID46308658
Molecular FormulaC24H23F3N2O2
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole
SMILESCCOCCCn1c(COc2ccc3ccccc3c2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H23F3N2O2/c1-2-30-13-5-12-29-22-11-9-19(24(25,26)27)15-21(22)28-23(29)16-31-20-10-8-17-6-3-4-7-18(17)14-20/h3-4,6-11,14-15H,2,5,12-13,16H2,1H3
InChIKeyKWPKBJDZECXPNK-UHFFFAOYSA-N
XLogP6.21
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 56.21
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole (CID 46308658) is 1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole is CCOCCCn1c(COc2ccc3ccccc3c2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole?
The InChIKey is KWPKBJDZECXPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O2/c1-2-30-13-5-12-29-22-11-9-19(24(25,26)27)15-21(22)28-23(29)16-31-20-10-8-17-6-3-4-7-18(17)14-20/h3-4,6-11,14-15H,2,5,12-13,16H2,1H3.
What are the key properties of 1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole?
1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole has a molecular weight of 428.45 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 46308658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).