methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate

C18H14F2N2O2 — CID 82561233

IUPACmethyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2ccnc2-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H14F2N2O2/c1-24-18(23)14-4-2-3-12(9-14)11-22-8-7-21-17(22)13-5-6-15(19)16(20)10-13/h2-10H,11H2,1H3
InChIKeySVXHHVOGDDGGAK-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.66
Rot. Bonds4

About methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate

methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate (PubChem CID 82561233) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate
PubChem CID82561233
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC Namemethyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2ccnc2-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H14F2N2O2/c1-24-18(23)14-4-2-3-12(9-14)11-22-8-7-21-17(22)13-5-6-15(19)16(20)10-13/h2-10H,11H2,1H3
InChIKeySVXHHVOGDDGGAK-UHFFFAOYSA-N
XLogP3.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(3,4-difluorophenyl)imidazol-1-yl]acetate
CID 82561230
3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560578
1-[(4-bromophenyl)methyl]-2-(3,4-difluorophenyl)imidazole
CID 82562103
methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate
CID 58443085
methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate
CID 82560942
1-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methoxyphenyl)imidazole
CID 82562089
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560637
methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7729611
methyl 4-[[2-(2,3-dichlorophenyl)imidazol-1-yl]methyl]benzoate
CID 82561375
3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide
CID 82559182
methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate
CID 169412849
3-[[2-[3-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid
CID 70758433

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate (CID 82561233) is methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2ccnc2-c2ccc(F)c(F)c2)c1.
What is the InChIKey of methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate?
The InChIKey is SVXHHVOGDDGGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c1-24-18(23)14-4-2-3-12(9-14)11-22-8-7-21-17(22)13-5-6-15(19)16(20)10-13/h2-10H,11H2,1H3.
What are the key properties of methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate?
methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate has a molecular weight of 328.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 82561233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).