tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate

C33H41N3O8 — CID 144974504

IUPACtert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate
SMILESCCCOc1ccc2c(C(=O)CC(CCn3nnc4ccccc4c3=O)(C(=O)OC(C)(C)C)C(O)OC(C)(C)C)coc2c1
InChIInChI=1S/C33H41N3O8/c1-8-17-41-21-13-14-22-24(20-42-27(22)18-21)26(37)19-33(29(39)43-31(2,3)4,30(40)44-32(5,6)7)15-16-36-28(38)23-11-9-10-12-25(23)34-35-36/h9-14,18,20,29,39H,8,15-17,19H2,1-7H3
InChIKeyRRKSCLJUXHPTJR-UHFFFAOYSA-N
MW607.70 g/mol
LogP5.45
Rot. Bonds12

About tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate

tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate (PubChem CID 144974504) has the molecular formula C33H41N3O8 and a molecular weight of 607.70 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate
PubChem CID144974504
Molecular FormulaC33H41N3O8
Molecular Weight607.70 g/mol
Exact Mass607.29
IUPAC Nametert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate
SMILESCCCOc1ccc2c(C(=O)CC(CCn3nnc4ccccc4c3=O)(C(=O)OC(C)(C)C)C(O)OC(C)(C)C)coc2c1
InChIInChI=1S/C33H41N3O8/c1-8-17-41-21-13-14-22-24(20-42-27(22)18-21)26(37)19-33(29(39)43-31(2,3)4,30(40)44-32(5,6)7)15-16-36-28(38)23-11-9-10-12-25(23)34-35-36/h9-14,18,20,29,39H,8,15-17,19H2,1-7H3
InChIKeyRRKSCLJUXHPTJR-UHFFFAOYSA-N
XLogP5.45
TPSA142.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate?
The IUPAC name of tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate (CID 144974504) is tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate.
What is the SMILES notation for tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate?
The canonical SMILES for tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate is CCCOc1ccc2c(C(=O)CC(CCn3nnc4ccccc4c3=O)(C(=O)OC(C)(C)C)C(O)OC(C)(C)C)coc2c1.
What is the InChIKey of tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate?
The InChIKey is RRKSCLJUXHPTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O8/c1-8-17-41-21-13-14-22-24(20-42-27(22)18-21)26(37)19-33(29(39)43-31(2,3)4,30(40)44-32(5,6)7)15-16-36-28(38)23-11-9-10-12-25(23)34-35-36/h9-14,18,20,29,39H,8,15-17,19H2,1-7H3.
What are the key properties of tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate?
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate has a molecular weight of 607.70 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate is sourced from PubChem (CID 144974504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).