tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate

C20H19N3O5 — CID 146172706

IUPACtert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate
SMILESCn1c(=O)oc2cc(-n3c(=O)n(C(=O)OC(C)(C)C)c4ccccc43)ccc21
InChIInChI=1S/C20H19N3O5/c1-20(2,3)28-19(26)23-14-8-6-5-7-13(14)22(17(23)24)12-9-10-15-16(11-12)27-18(25)21(15)4/h5-11H,1-4H3
InChIKeyJZWOAHITYMWXFM-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.02
Rot. Bonds1

About tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate

tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate (PubChem CID 146172706) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate
PubChem CID146172706
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Nametert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate
SMILESCn1c(=O)oc2cc(-n3c(=O)n(C(=O)OC(C)(C)C)c4ccccc43)ccc21
InChIInChI=1S/C20H19N3O5/c1-20(2,3)28-19(26)23-14-8-6-5-7-13(14)22(17(23)24)12-9-10-15-16(11-12)27-18(25)21(15)4/h5-11H,1-4H3
InChIKeyJZWOAHITYMWXFM-UHFFFAOYSA-N
XLogP3.02
TPSA88.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate (CID 146172706) is tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate is Cn1c(=O)oc2cc(-n3c(=O)n(C(=O)OC(C)(C)C)c4ccccc43)ccc21.
What is the InChIKey of tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate?
The InChIKey is JZWOAHITYMWXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-20(2,3)28-19(26)23-14-8-6-5-7-13(14)22(17(23)24)12-9-10-15-16(11-12)27-18(25)21(15)4/h5-11H,1-4H3.
What are the key properties of tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate?
tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 146172706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).