methyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate

C24H29FN2O4 — CID 10159643

IUPACmethyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate
SMILESCOCCCn1c(-c2ccc(F)cc2)nc2ccc(OCCCCCC(=O)OC)cc21
InChIInChI=1S/C24H29FN2O4/c1-29-15-6-14-27-22-17-20(31-16-5-3-4-7-23(28)30-2)12-13-21(22)26-24(27)18-8-10-19(25)11-9-18/h8-13,17H,3-7,14-16H2,1-2H3
InChIKeyMJOQXZCOCAIHCQ-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.99
Rot. Bonds12

About methyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate

methyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate (PubChem CID 10159643) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is methyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate
PubChem CID10159643
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Namemethyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate
SMILESCOCCCn1c(-c2ccc(F)cc2)nc2ccc(OCCCCCC(=O)OC)cc21
InChIInChI=1S/C24H29FN2O4/c1-29-15-6-14-27-22-17-20(31-16-5-3-4-7-23(28)30-2)12-13-21(22)26-24(27)18-8-10-19(25)11-9-18/h8-13,17H,3-7,14-16H2,1-2H3
InChIKeyMJOQXZCOCAIHCQ-UHFFFAOYSA-N
XLogP4.99
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.99
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-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate (CID 10159643) is methyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate is COCCCn1c(-c2ccc(F)cc2)nc2ccc(OCCCCCC(=O)OC)cc21.
What is the InChIKey of methyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate?
The InChIKey is MJOQXZCOCAIHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-29-15-6-14-27-22-17-20(31-16-5-3-4-7-23(28)30-2)12-13-21(22)26-24(27)18-8-10-19(25)11-9-18/h8-13,17H,3-7,14-16H2,1-2H3.
What are the key properties of methyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate?
methyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate has a molecular weight of 428.50 g/mol, XLogP of 4.99, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10159643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).