6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C27H27ClN2O4 — CID 3313258

About 6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3313258) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is 6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 3313258
• Molecular Formula: C27H27ClN2O4
• Molecular Weight: 478.98 g/mol
• Exact Mass: 478.17
• IUPAC Name: 6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC(C)(C)c1ccc2c(c1)OC(C(=O)NN=Cc1cc(Cc3ccccc3Cl)ccc1O)CO2
• InChI: InChI=1S/C27H27ClN2O4/c1-27(2,3)20-9-11-23-24(14-20)34-25(16-33-23)26(32)30-29-15-19-13-17(8-10-22(19)31)12-18-6-4-5-7-21(18)28/h4-11,13-15,25,31H,12,16H2,1-3H3,(H,30,32)
• InChIKey: NVERHGUKFYXODZ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of 6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3313258) is 6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for 6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for 6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)c1ccc2c(c1)OC(C(=O)NN=Cc1cc(Cc3ccccc3Cl)ccc1O)CO2.

What is the InChIKey of 6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is NVERHGUKFYXODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-27(2,3)20-9-11-23-24(14-20)34-25(16-33-23)26(32)30-29-15-19-13-17(8-10-22(19)31)12-18-6-4-5-7-21(18)28/h4-11,13-15,25,31H,12,16H2,1-3H3,(H,30,32).

What are the key properties of 6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 478.98 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3313258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).