5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide

C27H21BrN2O3 — CID 17127606

About 5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide

5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide (PubChem CID 17127606) has the molecular formula C27H21BrN2O3 and a molecular weight of 501.38 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
• PubChem CID: 17127606
• Molecular Formula: C27H21BrN2O3
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.07
• IUPAC Name: 5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
• SMILES: CC(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)cc1
• InChI: InChI=1S/C27H21BrN2O3/c1-16(2)17-3-5-19(6-4-17)27-30-22-15-21(11-12-24(22)33-27)29-26(31)25-14-13-23(32-25)18-7-9-20(28)10-8-18/h3-16H,1-2H3,(H,29,31)
• InChIKey: MNOLPZMFVKAFTC-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide?

The IUPAC name of 5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide (CID 17127606) is 5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide.

What is the SMILES notation for 5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide?

The canonical SMILES for 5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide is CC(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)cc1.

What is the InChIKey of 5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide?

The InChIKey is MNOLPZMFVKAFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O3/c1-16(2)17-3-5-19(6-4-17)27-30-22-15-21(11-12-24(22)33-27)29-26(31)25-14-13-23(32-25)18-7-9-20(28)10-8-18/h3-16H,1-2H3,(H,29,31).

What are the key properties of 5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide?

5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide has a molecular weight of 501.38 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 17127606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).