propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate

C29H29F3N2O3 — CID 10142261

IUPACpropan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate
SMILESCC(C)OC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C29H29F3N2O3/c1-20(2)37-27(35)14-7-4-8-17-36-24-15-16-25-26(19-24)34(28(33-25)21-10-5-3-6-11-21)23-13-9-12-22(18-23)29(30,31)32/h3,5-6,9-13,15-16,18-20H,4,7-8,14,17H2,1-2H3
InChIKeyRGGZQODDCBKXJH-UHFFFAOYSA-N
MW510.56 g/mol
LogP7.60
Rot. Bonds10

About propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate

propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate (PubChem CID 10142261) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namepropan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate
PubChem CID10142261
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Namepropan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate
SMILESCC(C)OC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C29H29F3N2O3/c1-20(2)37-27(35)14-7-4-8-17-36-24-15-16-25-26(19-24)34(28(33-25)21-10-5-3-6-11-21)23-13-9-12-22(18-23)29(30,31)32/h3,5-6,9-13,15-16,18-20H,4,7-8,14,17H2,1-2H3
InChIKeyRGGZQODDCBKXJH-UHFFFAOYSA-N
XLogP7.60
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate?
The IUPAC name of propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate (CID 10142261) is propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate is CC(C)OC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate?
The InChIKey is RGGZQODDCBKXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c1-20(2)37-27(35)14-7-4-8-17-36-24-15-16-25-26(19-24)34(28(33-25)21-10-5-3-6-11-21)23-13-9-12-22(18-23)29(30,31)32/h3,5-6,9-13,15-16,18-20H,4,7-8,14,17H2,1-2H3.
What are the key properties of propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate?
propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate has a molecular weight of 510.56 g/mol, XLogP of 7.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10142261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).