methyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate

C17H12Cl2N4O3 — CID 67503962

IUPACmethyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate
SMILESCOC(=O)c1cc2[nH]c(Nc3c(Cl)cccc3Cl)nc2c2nc(C)oc12
InChIInChI=1S/C17H12Cl2N4O3/c1-7-20-14-13-11(6-8(15(14)26-7)16(24)25-2)21-17(23-13)22-12-9(18)4-3-5-10(12)19/h3-6H,1-2H3,(H2,21,22,23)
InChIKeyLUXSZBSVHLHORE-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.85
Rot. Bonds3

About methyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate

methyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate (PubChem CID 67503962) has the molecular formula C17H12Cl2N4O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is methyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate
PubChem CID67503962
Molecular FormulaC17H12Cl2N4O3
Molecular Weight391.21 g/mol
Exact Mass390.03
IUPAC Namemethyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate
SMILESCOC(=O)c1cc2[nH]c(Nc3c(Cl)cccc3Cl)nc2c2nc(C)oc12
InChIInChI=1S/C17H12Cl2N4O3/c1-7-20-14-13-11(6-8(15(14)26-7)16(24)25-2)21-17(23-13)22-12-9(18)4-3-5-10(12)19/h3-6H,1-2H3,(H2,21,22,23)
InChIKeyLUXSZBSVHLHORE-UHFFFAOYSA-N
XLogP4.85
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate?
The IUPAC name of methyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate (CID 67503962) is methyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate?
The canonical SMILES for methyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate is COC(=O)c1cc2[nH]c(Nc3c(Cl)cccc3Cl)nc2c2nc(C)oc12.
What is the InChIKey of methyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate?
The InChIKey is LUXSZBSVHLHORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O3/c1-7-20-14-13-11(6-8(15(14)26-7)16(24)25-2)21-17(23-13)22-12-9(18)4-3-5-10(12)19/h3-6H,1-2H3,(H2,21,22,23).
What are the key properties of methyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate?
methyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate has a molecular weight of 391.21 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2,6-dichloroanilino)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxylate is sourced from PubChem (CID 67503962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).