6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole

C23H21F3N4O2 — CID 58688781

IUPAC6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
SMILES[C-]#[N+]Cc1ccc2c(c1)ncn2CCCOc1ccc2c(C(F)(F)F)noc2c1CCC
InChIInChI=1S/C23H21F3N4O2/c1-3-5-16-20(9-7-17-21(16)32-29-22(17)23(24,25)26)31-11-4-10-30-14-28-18-12-15(13-27-2)6-8-19(18)30/h6-9,12,14H,3-5,10-11,13H2,1H3
InChIKeyCQZRLGLIXRESFS-UHFFFAOYSA-N
MW442.44 g/mol
LogP6.04
Rot. Bonds8

About 6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole

6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole (PubChem CID 58688781) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
PubChem CID58688781
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
SMILES[C-]#[N+]Cc1ccc2c(c1)ncn2CCCOc1ccc2c(C(F)(F)F)noc2c1CCC
InChIInChI=1S/C23H21F3N4O2/c1-3-5-16-20(9-7-17-21(16)32-29-22(17)23(24,25)26)31-11-4-10-30-14-28-18-12-15(13-27-2)6-8-19(18)30/h6-9,12,14H,3-5,10-11,13H2,1H3
InChIKeyCQZRLGLIXRESFS-UHFFFAOYSA-N
XLogP6.04
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The IUPAC name of 6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole (CID 58688781) is 6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole.
What is the SMILES notation for 6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The canonical SMILES for 6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole is [C-]#[N+]Cc1ccc2c(c1)ncn2CCCOc1ccc2c(C(F)(F)F)noc2c1CCC.
What is the InChIKey of 6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The InChIKey is CQZRLGLIXRESFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-3-5-16-20(9-7-17-21(16)32-29-22(17)23(24,25)26)31-11-4-10-30-14-28-18-12-15(13-27-2)6-8-19(18)30/h6-9,12,14H,3-5,10-11,13H2,1H3.
What are the key properties of 6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole has a molecular weight of 442.44 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[5-(isocyanomethyl)benzimidazol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole is sourced from PubChem (CID 58688781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).