methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate

C24H21FN2O4 — CID 68662092

IUPACmethyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2nc3ccc(Oc4ccc(F)c(C)c4)cc3n2C)c1
InChIInChI=1S/C24H21FN2O4/c1-15-11-18(7-9-20(15)25)31-19-8-10-21-22(13-19)27(2)23(26-21)14-30-17-6-4-5-16(12-17)24(28)29-3/h4-13H,14H2,1-3H3
InChIKeyAFJUCVVZUAEKMY-UHFFFAOYSA-N
MW420.44 g/mol
LogP5.18
Rot. Bonds6

About methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate

methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate (PubChem CID 68662092) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate
PubChem CID68662092
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Namemethyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2nc3ccc(Oc4ccc(F)c(C)c4)cc3n2C)c1
InChIInChI=1S/C24H21FN2O4/c1-15-11-18(7-9-20(15)25)31-19-8-10-21-22(13-19)27(2)23(26-21)14-30-17-6-4-5-16(12-17)24(28)29-3/h4-13H,14H2,1-3H3
InChIKeyAFJUCVVZUAEKMY-UHFFFAOYSA-N
XLogP5.18
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate?
The IUPAC name of methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate (CID 68662092) is methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate is COC(=O)c1cccc(OCc2nc3ccc(Oc4ccc(F)c(C)c4)cc3n2C)c1.
What is the InChIKey of methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate?
The InChIKey is AFJUCVVZUAEKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-15-11-18(7-9-20(15)25)31-19-8-10-21-22(13-19)27(2)23(26-21)14-30-17-6-4-5-16(12-17)24(28)29-3/h4-13H,14H2,1-3H3.
What are the key properties of methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate?
methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate has a molecular weight of 420.44 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate is sourced from PubChem (CID 68662092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).