[4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate

C27H37N3O4 — CID 23288027

IUPAC[4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(COc1ccc(N=C(N)N)cc1)O2
InChIInChI=1S/C27H37N3O4/c1-16(31)33-23-20(25(2,3)4)13-21-19(22(23)26(5,6)7)14-27(8,34-21)15-32-18-11-9-17(10-12-18)30-24(28)29/h9-13H,14-15H2,1-8H3,(H4,28,29,30)
InChIKeyQVRHZGWXRPDAPE-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.88
Rot. Bonds5

About [4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate

[4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate (PubChem CID 23288027) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is [4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate
PubChem CID23288027
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name[4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(COc1ccc(N=C(N)N)cc1)O2
InChIInChI=1S/C27H37N3O4/c1-16(31)33-23-20(25(2,3)4)13-21-19(22(23)26(5,6)7)14-27(8,34-21)15-32-18-11-9-17(10-12-18)30-24(28)29/h9-13H,14-15H2,1-8H3,(H4,28,29,30)
InChIKeyQVRHZGWXRPDAPE-UHFFFAOYSA-N
XLogP4.88
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate?
The IUPAC name of [4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate (CID 23288027) is [4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate?
The canonical SMILES for [4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate is CC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(COc1ccc(N=C(N)N)cc1)O2.
What is the InChIKey of [4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate?
The InChIKey is QVRHZGWXRPDAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-16(31)33-23-20(25(2,3)4)13-21-19(22(23)26(5,6)7)14-27(8,34-21)15-32-18-11-9-17(10-12-18)30-24(28)29/h9-13H,14-15H2,1-8H3,(H4,28,29,30).
What are the key properties of [4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate?
[4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate has a molecular weight of 467.61 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 23288027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).