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

C27H25N3O3 — CID 10138097

IUPACmethyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(C#N)c3)c2c1
InChIInChI=1S/C27H25N3O3/c1-32-26(31)13-6-3-7-16-33-23-14-15-24-25(18-23)30(22-12-8-9-20(17-22)19-28)27(29-24)21-10-4-2-5-11-21/h2,4-5,8-12,14-15,17-18H,3,6-7,13,16H2,1H3
InChIKeyYCKBFLWNQNNOMQ-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.68
Rot. Bonds9

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

methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 10138097) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
PubChem CID10138097
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Namemethyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(C#N)c3)c2c1
InChIInChI=1S/C27H25N3O3/c1-32-26(31)13-6-3-7-16-33-23-14-15-24-25(18-23)30(22-12-8-9-20(17-22)19-28)27(29-24)21-10-4-2-5-11-21/h2,4-5,8-12,14-15,17-18H,3,6-7,13,16H2,1H3
InChIKeyYCKBFLWNQNNOMQ-UHFFFAOYSA-N
XLogP5.68
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.68
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-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate (CID 10138097) is methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is COC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(C#N)c3)c2c1.
What is the InChIKey of methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is YCKBFLWNQNNOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-32-26(31)13-6-3-7-16-33-23-14-15-24-25(18-23)30(22-12-8-9-20(17-22)19-28)27(29-24)21-10-4-2-5-11-21/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-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate?
methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 439.52 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10138097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).