methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate

C25H25N3O3 — CID 10180087

IUPACmethyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2c(c1)nc(-c1ccccc1)n2-c1cccnc1
InChIInChI=1S/C25H25N3O3/c1-30-24(29)12-6-3-7-16-31-21-13-14-23-22(17-21)27-25(19-9-4-2-5-10-19)28(23)20-11-8-15-26-18-20/h2,4-5,8-11,13-15,17-18H,3,6-7,12,16H2,1H3
InChIKeyGAHDJZAYIOWHGE-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.20
Rot. Bonds9

About methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate

methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate (PubChem CID 10180087) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate
PubChem CID10180087
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Namemethyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2c(c1)nc(-c1ccccc1)n2-c1cccnc1
InChIInChI=1S/C25H25N3O3/c1-30-24(29)12-6-3-7-16-31-21-13-14-23-22(17-21)27-25(19-9-4-2-5-10-19)28(23)20-11-8-15-26-18-20/h2,4-5,8-11,13-15,17-18H,3,6-7,12,16H2,1H3
InChIKeyGAHDJZAYIOWHGE-UHFFFAOYSA-N
XLogP5.20
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate?
The IUPAC name of methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate (CID 10180087) is methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate.
What is the SMILES notation for methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate?
The canonical SMILES for methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate is COC(=O)CCCCCOc1ccc2c(c1)nc(-c1ccccc1)n2-c1cccnc1.
What is the InChIKey of methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate?
The InChIKey is GAHDJZAYIOWHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-30-24(29)12-6-3-7-16-31-21-13-14-23-22(17-21)27-25(19-9-4-2-5-10-19)28(23)20-11-8-15-26-18-20/h2,4-5,8-11,13-15,17-18H,3,6-7,12,16H2,1H3.
What are the key properties of methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate?
methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate has a molecular weight of 415.49 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate is sourced from PubChem (CID 10180087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).