methyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate

C26H25FN2O3 — CID 10159920

IUPACmethyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(F)c3)c2c1
InChIInChI=1S/C26H25FN2O3/c1-31-25(30)13-6-3-7-16-32-22-14-15-23-24(18-22)29(21-12-8-11-20(27)17-21)26(28-23)19-9-4-2-5-10-19/h2,4-5,8-12,14-15,17-18H,3,6-7,13,16H2,1H3
InChIKeyNASJWZHAHYEWQY-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.94
Rot. Bonds9

About methyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate

methyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 10159920) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
PubChem CID10159920
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Namemethyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(F)c3)c2c1
InChIInChI=1S/C26H25FN2O3/c1-31-25(30)13-6-3-7-16-32-22-14-15-23-24(18-22)29(21-12-8-11-20(27)17-21)26(28-23)19-9-4-2-5-10-19/h2,4-5,8-12,14-15,17-18H,3,6-7,13,16H2,1H3
InChIKeyNASJWZHAHYEWQY-UHFFFAOYSA-N
XLogP5.94
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.94
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 methyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (CID 10159920) is methyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is COC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(F)c3)c2c1.
What is the InChIKey of methyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is NASJWZHAHYEWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-31-25(30)13-6-3-7-16-32-22-14-15-23-24(18-22)29(21-12-8-11-20(27)17-21)26(28-23)19-9-4-2-5-10-19/h2,4-5,8-12,14-15,17-18H,3,6-7,13,16H2,1H3.
What are the key properties of methyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 432.50 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(3-fluorophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10159920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).