methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate

C33H32N2O4 — CID 67365250

IUPACmethyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(OCc4ccccc4)c3)c2c1
InChIInChI=1S/C33H32N2O4/c1-37-32(36)18-9-4-10-21-38-29-19-20-30-31(23-29)35(33(34-30)26-14-7-3-8-15-26)27-16-11-17-28(22-27)39-24-25-12-5-2-6-13-25/h2-3,5-8,11-17,19-20,22-23H,4,9-10,18,21,24H2,1H3
InChIKeyJQACUOPVSLEQRV-UHFFFAOYSA-N
MW520.63 g/mol
LogP7.38
Rot. Bonds12

About methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate

methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate (PubChem CID 67365250) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate
PubChem CID67365250
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Namemethyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(OCc4ccccc4)c3)c2c1
InChIInChI=1S/C33H32N2O4/c1-37-32(36)18-9-4-10-21-38-29-19-20-30-31(23-29)35(33(34-30)26-14-7-3-8-15-26)27-16-11-17-28(22-27)39-24-25-12-5-2-6-13-25/h2-3,5-8,11-17,19-20,22-23H,4,9-10,18,21,24H2,1H3
InChIKeyJQACUOPVSLEQRV-UHFFFAOYSA-N
XLogP7.38
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 57.38
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-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67366010
methyl 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10138097
methyl 6-[3-(9H-fluoren-2-yl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67365288
5-(2,3-diphenylbenzimidazol-5-yl)oxypentanoic acid
CID 15296805
methyl 6-(2-phenyl-1-pyridin-3-ylbenzimidazol-5-yl)oxyhexanoate
CID 10180087
ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate
CID 15296815
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-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate (CID 67365250) is methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate is COC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3cccc(OCc4ccccc4)c3)c2c1.
What is the InChIKey of methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate?
The InChIKey is JQACUOPVSLEQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-37-32(36)18-9-4-10-21-38-29-19-20-30-31(23-29)35(33(34-30)26-14-7-3-8-15-26)27-16-11-17-28(22-27)39-24-25-12-5-2-6-13-25/h2-3,5-8,11-17,19-20,22-23H,4,9-10,18,21,24H2,1H3.
What are the key properties of methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate?
methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate has a molecular weight of 520.63 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 67365250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).