N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C26H24N2O4 — CID 15994544

About N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 15994544) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 15994544
• Molecular Formula: C26H24N2O4
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.17
• IUPAC Name: N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1
• InChI: InChI=1S/C26H24N2O4/c1-26(2,3)18-7-4-16(5-8-18)25-28-20-15-19(9-11-21(20)32-25)27-24(29)17-6-10-22-23(14-17)31-13-12-30-22/h4-11,14-15H,12-13H2,1-3H3,(H,27,29)
• InChIKey: TVOHRWWTPDHENA-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 15994544) is N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1.

What is the InChIKey of N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is TVOHRWWTPDHENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-26(2,3)18-7-4-16(5-8-18)25-28-20-15-19(9-11-21(20)32-25)27-24(29)17-6-10-22-23(14-17)31-13-12-30-22/h4-11,14-15H,12-13H2,1-3H3,(H,27,29).

What are the key properties of N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 15994544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).