methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate

C18H14N2O5 — CID 101232877

IUPACmethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=O)n(-c2ccccc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O5/c1-23-17(21)15-16(11-7-8-13-14(9-11)25-10-24-13)20(18(22)19-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,22)
InChIKeyOZHHYSNHBZWDST-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.35
Rot. Bonds3

About methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate

methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate (PubChem CID 101232877) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate
PubChem CID101232877
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Namemethyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=O)n(-c2ccccc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O5/c1-23-17(21)15-16(11-7-8-13-14(9-11)25-10-24-13)20(18(22)19-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,22)
InChIKeyOZHHYSNHBZWDST-UHFFFAOYSA-N
XLogP2.35
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate (CID 101232877) is methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate is COC(=O)c1[nH]c(=O)n(-c2ccccc2)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate?
The InChIKey is OZHHYSNHBZWDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-23-17(21)15-16(11-7-8-13-14(9-11)25-10-24-13)20(18(22)19-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate?
methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 101232877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).