3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole

C59H71F3N6O7 — CID 161163556

IUPAC3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole
SMILESCOCCCc1c(C)oc2ccccc12.COCCCc1coc2ccccc12.COCCCn1c(C(F)(F)F)nc2ccccc21.COCCCn1ccc2cccnc21.COCCCn1ccc2cnccc21
InChIInChI=1S/C13H16O2.C12H13F3N2O.C12H14O2.2C11H14N2O/c1-10-11(7-5-9-14-2)12-6-3-4-8-13(12)15-10;1-18-8-4-7-17-10-6-3-2-5-9(10)16-11(17)12(13,14)15;1-13-8-4-5-10-9-14-12-7-3-2-6-11(10)12;1-14-8-2-6-13-7-4-10-9-12-5-3-11(10)13;1-14-9-3-7-13-8-5-10-4-2-6-12-11(10)13/h3-4,6,8H,5,7,9H2,1-2H3;2-3,5-6H,4,7-8H2,1H3;2-3,6-7,9H,4-5,8H2,1H3;3-5,7,9H,2,6,8H2,1H3;2,4-6,8H,3,7,9H2,1H3
InChIKeyUQFSMKZWPPGHSH-UHFFFAOYSA-N
MW1033.25 g/mol
LogP13.57
Rot. Bonds20

About 3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole

3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole (PubChem CID 161163556) has the molecular formula C59H71F3N6O7 and a molecular weight of 1033.25 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole
PubChem CID161163556
Molecular FormulaC59H71F3N6O7
Molecular Weight1033.25 g/mol
Exact Mass1032.53
IUPAC Name3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole
SMILESCOCCCc1c(C)oc2ccccc12.COCCCc1coc2ccccc12.COCCCn1c(C(F)(F)F)nc2ccccc21.COCCCn1ccc2cccnc21.COCCCn1ccc2cnccc21
InChIInChI=1S/C13H16O2.C12H13F3N2O.C12H14O2.2C11H14N2O/c1-10-11(7-5-9-14-2)12-6-3-4-8-13(12)15-10;1-18-8-4-7-17-10-6-3-2-5-9(10)16-11(17)12(13,14)15;1-13-8-4-5-10-9-14-12-7-3-2-6-11(10)12;1-14-8-2-6-13-7-4-10-9-12-5-3-11(10)13;1-14-9-3-7-13-8-5-10-4-2-6-12-11(10)13/h3-4,6,8H,5,7,9H2,1-2H3;2-3,5-6H,4,7-8H2,1H3;2-3,6-7,9H,4-5,8H2,1H3;3-5,7,9H,2,6,8H2,1H3;2,4-6,8H,3,7,9H2,1H3
InChIKeyUQFSMKZWPPGHSH-UHFFFAOYSA-N
XLogP13.57
TPSA125.89 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.25
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole with MolForge

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Related Compounds

5-[[4-(1-Benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
CID 59130543
2-(2,3-Difluorophenyl)-5-[[4-[4-fluoro-2-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
CID 59130581
Ethane;2-(3-fluoro-2-methylphenyl)-5-[[4-[4-fluoro-2-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
CID 143073488
(14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-pyridin-4-yl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene
CID 156233719
iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658298
1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156659744
6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156669965
[6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;8-[3-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 156671855
3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2H-indazole;3-(3-methoxypropyl)-1-methylindazole;3-(3-methoxypropyl)-2-methylindazole;1-(3-methoxypropyl)-3-methylindole;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole
CID 157481716
1-(2H-dibenzofuran-2-id-3-yl)-3-methyl-2H-imidazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide;3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-4H-pyridin-4-ide;tetrakis(N-pyridin-2-ylpyridin-1-id-2-imine)
CID 158740741
3-(3-Methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-1-methylindazole;3-(3-methoxypropyl)-2-methylindazole;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole
CID 160315195
2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;2-dibenzofuran-4-yl-4,5-dimethylpyridine;tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;trifluoromethanesulfonate
CID 160632388

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole (CID 161163556) is 3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole is COCCCc1c(C)oc2ccccc12.COCCCc1coc2ccccc12.COCCCn1c(C(F)(F)F)nc2ccccc21.COCCCn1ccc2cccnc21.COCCCn1ccc2cnccc21.
What is the InChIKey of 3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole?
The InChIKey is UQFSMKZWPPGHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.C12H13F3N2O.C12H14O2.2C11H14N2O/c1-10-11(7-5-9-14-2)12-6-3-4-8-13(12)15-10;1-18-8-4-7-17-10-6-3-2-5-9(10)16-11(17)12(13,14)15;1-13-8-4-5-10-9-14-12-7-3-2-6-11(10)12;1-14-8-2-6-13-7-4-10-9-12-5-3-11(10)13;1-14-9-3-7-13-8-5-10-4-2-6-12-11(10)13/h3-4,6,8H,5,7,9H2,1-2H3;2-3,5-6H,4,7-8H2,1H3;2-3,6-7,9H,4-5,8H2,1H3;3-5,7,9H,2,6,8H2,1H3;2,4-6,8H,3,7,9H2,1H3.
What are the key properties of 3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole?
3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole has a molecular weight of 1033.25 g/mol, XLogP of 13.57, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2-methyl-1-benzofuran;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 161163556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).