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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Related Compounds

methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate
CID 10202839
methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10296194
methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate
CID 67365250
methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67366010
methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67365288
5-(2,3-diphenylbenzimidazol-5-yl)oxypentanoic acid
CID 15296805
ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate
CID 15296815
methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate
CID 10180087
propan-2-yl 6-[2-phenyl-3-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoate
CID 10142261
methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate
CID 158789257
6-hexoxy-1,2-diphenylbenzimidazole
CID 70171573
methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate
CID 11510345

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).