N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide

C30H20N2O4 — CID 5170321

About N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide

N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide (PubChem CID 5170321) has the molecular formula C30H20N2O4 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide
• PubChem CID: 5170321
• Molecular Formula: C30H20N2O4
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.14
• IUPAC Name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide
• SMILES: Cc1ccc2nc(-c3cccc(NC(=O)c4oc(=O)c5ccccc5c4-c4ccccc4)c3)oc2c1
• InChI: InChI=1S/C30H20N2O4/c1-18-14-15-24-25(16-18)35-29(32-24)20-10-7-11-21(17-20)31-28(33)27-26(19-8-3-2-4-9-19)22-12-5-6-13-23(22)30(34)36-27/h2-17H,1H3,(H,31,33)
• InChIKey: WUBVHDRMPCWNSM-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 85.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide?

The IUPAC name of N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide (CID 5170321) is N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide.

What is the SMILES notation for N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide?

The canonical SMILES for N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide is Cc1ccc2nc(-c3cccc(NC(=O)c4oc(=O)c5ccccc5c4-c4ccccc4)c3)oc2c1.

What is the InChIKey of N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide?

The InChIKey is WUBVHDRMPCWNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O4/c1-18-14-15-24-25(16-18)35-29(32-24)20-10-7-11-21(17-20)31-28(33)27-26(19-8-3-2-4-9-19)22-12-5-6-13-23(22)30(34)36-27/h2-17H,1H3,(H,31,33).

What are the key properties of N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide?

N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide is sourced from PubChem (CID 5170321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).