methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate

C19H16F2N2O2 — CID 82561071

IUPACmethyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccnc2Cc2ccc(F)cc2F)cc1
InChIInChI=1S/C19H16F2N2O2/c1-25-19(24)14-4-2-13(3-5-14)12-23-9-8-22-18(23)10-15-6-7-16(20)11-17(15)21/h2-9,11H,10,12H2,1H3
InChIKeyPBOFPJBTYIOBEE-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.59
Rot. Bonds5

About methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 82561071) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
PubChem CID82561071
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccnc2Cc2ccc(F)cc2F)cc1
InChIInChI=1S/C19H16F2N2O2/c1-25-19(24)14-4-2-13(3-5-14)12-23-9-8-22-18(23)10-15-6-7-16(20)11-17(15)21/h2-9,11H,10,12H2,1H3
InChIKeyPBOFPJBTYIOBEE-UHFFFAOYSA-N
XLogP3.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
1-[(3-bromo-4-fluorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]imidazole
CID 82561944
methyl 4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzoate
CID 62223550
methyl 2-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82560948
methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate
CID 82561237
methyl 4-[[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoate
CID 21090204
methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate
CID 103186484
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2,4-difluorophenyl)methyl]pyridine-4-carboxylate
CID 162229810
N-ethyl-4-fluoro-N-[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methyl]benzamide
CID 42819344
methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate
CID 102766227
4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid
CID 63072890
2-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 110488866

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate (CID 82561071) is methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccnc2Cc2ccc(F)cc2F)cc1.
What is the InChIKey of methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is PBOFPJBTYIOBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c1-25-19(24)14-4-2-13(3-5-14)12-23-9-8-22-18(23)10-15-6-7-16(20)11-17(15)21/h2-9,11H,10,12H2,1H3.
What are the key properties of methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 342.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 82561071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).