methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate

C21H23FN2O3 — CID 68723187

IUPACmethyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate
SMILESCCCc1nc2c(C)cc(CO)cc2n1Cc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C21H23FN2O3/c1-4-5-19-23-20-13(2)8-15(12-25)10-18(20)24(19)11-14-6-7-16(17(22)9-14)21(26)27-3/h6-10,25H,4-5,11-12H2,1-3H3
InChIKeyPOWKBHOBAVWMRR-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.76
Rot. Bonds6

About methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate

methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate (PubChem CID 68723187) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate
PubChem CID68723187
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Namemethyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate
SMILESCCCc1nc2c(C)cc(CO)cc2n1Cc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C21H23FN2O3/c1-4-5-19-23-20-13(2)8-15(12-25)10-18(20)24(19)11-14-6-7-16(17(22)9-14)21(26)27-3/h6-10,25H,4-5,11-12H2,1-3H3
InChIKeyPOWKBHOBAVWMRR-UHFFFAOYSA-N
XLogP3.76
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
CID 87550344
methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67732941
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
methyl 2-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzoate
CID 103864158
[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate
CID 67845208
2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 87550144
methyl [2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67881367
methyl 2-fluoro-4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoate
CID 103749535
tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67732890
2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 25165465
methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate (CID 68723187) is methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate is CCCc1nc2c(C)cc(CO)cc2n1Cc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate?
The InChIKey is POWKBHOBAVWMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-4-5-19-23-20-13(2)8-15(12-25)10-18(20)24(19)11-14-6-7-16(17(22)9-14)21(26)27-3/h6-10,25H,4-5,11-12H2,1-3H3.
What are the key properties of methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate?
methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate has a molecular weight of 370.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[6-(hydroxymethyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 68723187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).