methyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate

C21H20N2O6 — CID 1246353

IUPACmethyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(-c2ccccc2)noc1C
InChIInChI=1S/C21H20N2O6/c1-12-18(19(23-29-12)13-8-6-5-7-9-13)20(24)22-15-11-17(27-3)16(26-2)10-14(15)21(25)28-4/h5-11H,1-4H3,(H,22,24)
InChIKeyWUHGRBXEHQZDGJ-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.71
Rot. Bonds6

About methyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate

methyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate (PubChem CID 1246353) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate
PubChem CID1246353
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namemethyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(-c2ccccc2)noc1C
InChIInChI=1S/C21H20N2O6/c1-12-18(19(23-29-12)13-8-6-5-7-9-13)20(24)22-15-11-17(27-3)16(26-2)10-14(15)21(25)28-4/h5-11H,1-4H3,(H,22,24)
InChIKeyWUHGRBXEHQZDGJ-UHFFFAOYSA-N
XLogP3.71
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate (CID 1246353) is methyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(-c2ccccc2)noc1C.
What is the InChIKey of methyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate?
The InChIKey is WUHGRBXEHQZDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-12-18(19(23-29-12)13-8-6-5-7-9-13)20(24)22-15-11-17(27-3)16(26-2)10-14(15)21(25)28-4/h5-11H,1-4H3,(H,22,24).
What are the key properties of methyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate?
methyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate has a molecular weight of 396.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 1246353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).