1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol

C27H32N2O5 — CID 171976999

About 1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol

1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol (PubChem CID 171976999) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol.

Molecular Properties

• Compound Name: 1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol
• PubChem CID: 171976999
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: 1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol
• SMILES: CC(C)(C)c1cc(/N=C/c2c(O)c([N+](=O)[O-])cc3oc4c(c23)CCCC4)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C27H32N2O5/c1-26(2,3)15-11-18(27(4,5)6)25(31)19(12-15)28-14-17-23-16-9-7-8-10-21(16)34-22(23)13-20(24(17)30)29(32)33/h11-14,30-31H,7-10H2,1-6H3/b28-14+
• InChIKey: BJBJZUYWUHIAPF-CCVNUDIWSA-N
• XLogP: 6.98
• TPSA: 109.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol?

The IUPAC name of 1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol (CID 171976999) is 1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol.

What is the SMILES notation for 1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol?

The canonical SMILES for 1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol is CC(C)(C)c1cc(/N=C/c2c(O)c([N+](=O)[O-])cc3oc4c(c23)CCCC4)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol?

The InChIKey is BJBJZUYWUHIAPF-CCVNUDIWSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-26(2,3)15-11-18(27(4,5)6)25(31)19(12-15)28-14-17-23-16-9-7-8-10-21(16)34-22(23)13-20(24(17)30)29(32)33/h11-14,30-31H,7-10H2,1-6H3/b28-14+.

What are the key properties of 1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol?

1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol has a molecular weight of 464.56 g/mol, XLogP of 6.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol is sourced from PubChem (CID 171976999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).