methyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate

C13H12F2N2O4 — CID 62276091

IUPACmethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(OC)c(OC(F)F)c2)[nH]1
InChIInChI=1S/C13H12F2N2O4/c1-19-9-4-3-7(5-10(9)21-13(14)15)11-16-6-8(17-11)12(18)20-2/h3-6,13H,1-2H3,(H,16,17)
InChIKeyDVCNVBGZKYEQBG-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate

methyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate (PubChem CID 62276091) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.25 g/mol. Its IUPAC name is methyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate
PubChem CID62276091
Molecular FormulaC13H12F2N2O4
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Namemethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(OC)c(OC(F)F)c2)[nH]1
InChIInChI=1S/C13H12F2N2O4/c1-19-9-4-3-7(5-10(9)21-13(14)15)11-16-6-8(17-11)12(18)20-2/h3-6,13H,1-2H3,(H,16,17)
InChIKeyDVCNVBGZKYEQBG-UHFFFAOYSA-N
XLogP2.47
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate (CID 62276091) is methyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate is COC(=O)c1cnc(-c2ccc(OC)c(OC(F)F)c2)[nH]1.
What is the InChIKey of methyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate?
The InChIKey is DVCNVBGZKYEQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c1-19-9-4-3-7(5-10(9)21-13(14)15)11-16-6-8(17-11)12(18)20-2/h3-6,13H,1-2H3,(H,16,17).
What are the key properties of methyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate?
methyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate has a molecular weight of 298.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 62276091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).