N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide

C27H21N3O5 — CID 1495055

About N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 1495055) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 1495055
• Molecular Formula: C27H21N3O5
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.15
• IUPAC Name: N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nc2c1
• InChI: InChI=1S/C27H21N3O5/c1-15-12-17(3)25-21(13-15)29-27(35-25)18-9-8-16(2)20(14-18)28-26(31)24-11-10-23(34-24)19-6-4-5-7-22(19)30(32)33/h4-14H,1-3H3,(H,28,31)
• InChIKey: CVEBIGCEBOQMQY-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 111.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 1495055) is N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide is Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nc2c1.

What is the InChIKey of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The InChIKey is CVEBIGCEBOQMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5/c1-15-12-17(3)25-21(13-15)29-27(35-25)18-9-8-16(2)20(14-18)28-26(31)24-11-10-23(34-24)19-6-4-5-7-22(19)30(32)33/h4-14H,1-3H3,(H,28,31).

What are the key properties of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 1495055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).