(E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

C25H22N2O7 — CID 24503208

About (E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

(E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (PubChem CID 24503208) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is (E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
• PubChem CID: 24503208
• Molecular Formula: C25H22N2O7
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.14
• IUPAC Name: (E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
• SMILES: CCOc1ccc(Oc2ccccc2NC(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)cc1
• InChI: InChI=1S/C25H22N2O7/c1-2-32-20-8-10-21(11-9-20)34-23-6-4-3-5-22(23)26-24(28)12-7-17-13-19(27(29)30)14-18-15-31-16-33-25(17)18/h3-14H,2,15-16H2,1H3,(H,26,28)/b12-7+
• InChIKey: NBGDGAIQWRCVTF-KPKJPENVSA-N
• XLogP: 5.30
• TPSA: 109.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?

The IUPAC name of (E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (CID 24503208) is (E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is CCOc1ccc(Oc2ccccc2NC(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)cc1.

What is the InChIKey of (E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?

The InChIKey is NBGDGAIQWRCVTF-KPKJPENVSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-2-32-20-8-10-21(11-9-20)34-23-6-4-3-5-22(23)26-24(28)12-7-17-13-19(27(29)30)14-18-15-31-16-33-25(17)18/h3-14H,2,15-16H2,1H3,(H,26,28)/b12-7+.

What are the key properties of (E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?

(E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide has a molecular weight of 462.46 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is sourced from PubChem (CID 24503208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).