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

C26H35NO4 — CID 23288021

IUPAC[2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(COc1ccc(N)cc1)O2
InChIInChI=1S/C26H35NO4/c1-16(28)30-23-20(24(2,3)4)13-21-19(22(23)25(5,6)7)14-26(8,31-21)15-29-18-11-9-17(27)10-12-18/h9-13H,14-15,27H2,1-8H3
InChIKeyDDNQXMUPKVJRGO-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.56
Rot. Bonds4

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

[2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate (PubChem CID 23288021) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is [2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate
PubChem CID23288021
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name[2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(COc1ccc(N)cc1)O2
InChIInChI=1S/C26H35NO4/c1-16(28)30-23-20(24(2,3)4)13-21-19(22(23)25(5,6)7)14-26(8,31-21)15-29-18-11-9-17(27)10-12-18/h9-13H,14-15,27H2,1-8H3
InChIKeyDDNQXMUPKVJRGO-UHFFFAOYSA-N
XLogP5.56
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate?
The IUPAC name of [2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate (CID 23288021) is [2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate?
The canonical SMILES for [2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-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)cc1)O2.
What is the InChIKey of [2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate?
The InChIKey is DDNQXMUPKVJRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-16(28)30-23-20(24(2,3)4)13-21-19(22(23)25(5,6)7)14-26(8,31-21)15-29-18-11-9-17(27)10-12-18/h9-13H,14-15,27H2,1-8H3.
What are the key properties of [2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate?
[2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate has a molecular weight of 425.57 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 23288021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).