6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid

C47H54F4N4O8 — CID 157163387

IUPAC6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid
SMILESCOCCCn1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(OCCCCCC(=O)O)cc21.COCCCn1c(-c2ccc(F)cc2)nc2ccc(OCCCCCC(=O)O)cc21
InChIInChI=1S/C24H27F3N2O4.C23H27FN2O4/c1-32-14-5-13-29-21-16-19(33-15-4-2-3-6-22(30)31)11-12-20(21)28-23(29)17-7-9-18(10-8-17)24(25,26)27;1-29-14-5-13-26-21-16-19(30-15-4-2-3-6-22(27)28)11-12-20(21)25-23(26)17-7-9-18(24)10-8-17/h7-12,16H,2-6,13-15H2,1H3,(H,30,31);7-12,16H,2-6,13-15H2,1H3,(H,27,28)
InChIKeyAMQAUDXANANWRC-UHFFFAOYSA-N
MW878.96 g/mol
LogP10.69
Rot. Bonds24

About 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid

6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid (PubChem CID 157163387) has the molecular formula C47H54F4N4O8 and a molecular weight of 878.96 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid
PubChem CID157163387
Molecular FormulaC47H54F4N4O8
Molecular Weight878.96 g/mol
Exact Mass878.39
IUPAC Name6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid
SMILESCOCCCn1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(OCCCCCC(=O)O)cc21.COCCCn1c(-c2ccc(F)cc2)nc2ccc(OCCCCCC(=O)O)cc21
InChIInChI=1S/C24H27F3N2O4.C23H27FN2O4/c1-32-14-5-13-29-21-16-19(33-15-4-2-3-6-22(30)31)11-12-20(21)28-23(29)17-7-9-18(10-8-17)24(25,26)27;1-29-14-5-13-26-21-16-19(30-15-4-2-3-6-22(27)28)11-12-20(21)25-23(26)17-7-9-18(24)10-8-17/h7-12,16H,2-6,13-15H2,1H3,(H,30,31);7-12,16H,2-6,13-15H2,1H3,(H,27,28)
InChIKeyAMQAUDXANANWRC-UHFFFAOYSA-N
XLogP10.69
TPSA147.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.96
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid with MolForge

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Related Compounds

3-[[6-(2,5-Difluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 25115277
3-[[6-(3-Fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 25115278
3-[[6-(3,5-Difluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661534
3-[[6-(3-Fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661621
3-[[6-(2-Fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661767
3-[[6-(2,4-Difluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662059
3-[[6-(4-Fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662238
4-[4-(1-Benzylbenzimidazol-2-yl)phenoxy]-3-(2-phenylbenzimidazol-1-yl)butanoic acid
CID 73292742
2,2-Dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid
CID 86281392
4-[2-(2,3-Dihydro-1-benzofuran-6-ylmethyl)-1-methylbenzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
CID 162650008
4-[1-Methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
CID 162661241
4-[1-Methyl-2-[(4-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
CID 162665973

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid?
The IUPAC name of 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid (CID 157163387) is 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid.
What is the SMILES notation for 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid?
The canonical SMILES for 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid is COCCCn1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(OCCCCCC(=O)O)cc21.COCCCn1c(-c2ccc(F)cc2)nc2ccc(OCCCCCC(=O)O)cc21.
What is the InChIKey of 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid?
The InChIKey is AMQAUDXANANWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4.C23H27FN2O4/c1-32-14-5-13-29-21-16-19(33-15-4-2-3-6-22(30)31)11-12-20(21)28-23(29)17-7-9-18(10-8-17)24(25,26)27;1-29-14-5-13-26-21-16-19(30-15-4-2-3-6-22(27)28)11-12-20(21)25-23(26)17-7-9-18(24)10-8-17/h7-12,16H,2-6,13-15H2,1H3,(H,30,31);7-12,16H,2-6,13-15H2,1H3,(H,27,28).
What are the key properties of 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid?
6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid has a molecular weight of 878.96 g/mol, XLogP of 10.69, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid is sourced from PubChem (CID 157163387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).