(E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

C24H19N3O4 — CID 1363089

About (E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 1363089) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is (E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 1363089
• Molecular Formula: C24H19N3O4
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.14
• IUPAC Name: (E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccc2oc(-c3cccc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c3C)nc2c1
• InChI: InChI=1S/C24H19N3O4/c1-15-9-11-22-21(13-15)26-24(31-22)19-7-4-8-20(16(19)2)25-23(28)12-10-17-5-3-6-18(14-17)27(29)30/h3-14H,1-2H3,(H,25,28)/b12-10+
• InChIKey: CXJKYEFXMBDPII-ZRDIBKRKSA-N
• XLogP: 5.67
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 1363089) is (E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is Cc1ccc2oc(-c3cccc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c3C)nc2c1.

What is the InChIKey of (E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is CXJKYEFXMBDPII-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-15-9-11-22-21(13-15)26-24(31-22)19-7-4-8-20(16(19)2)25-23(28)12-10-17-5-3-6-18(14-17)27(29)30/h3-14H,1-2H3,(H,25,28)/b12-10+.

What are the key properties of (E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?

(E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 413.43 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1363089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).