(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

C26H21ClN4O8 — CID 126085776

About (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 126085776) has the molecular formula C26H21ClN4O8 and a molecular weight of 552.93 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 126085776
• Molecular Formula: C26H21ClN4O8
• Molecular Weight: 552.93 g/mol
• Exact Mass: 552.10
• IUPAC Name: (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OCC)c2)cc1
• InChI: InChI=1S/C26H21ClN4O8/c1-3-37-20-8-5-18(6-9-20)29-26(32)17(15-28)11-16-12-21(27)25(24(13-16)38-4-2)39-23-10-7-19(30(33)34)14-22(23)31(35)36/h5-14H,3-4H2,1-2H3,(H,29,32)/b17-11+
• InChIKey: FTIRGIXERCFTDG-GZTJUZNOSA-N
• XLogP: 6.29
• TPSA: 166.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.93
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 126085776) is (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OCC)c2)cc1.

What is the InChIKey of (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The InChIKey is FTIRGIXERCFTDG-GZTJUZNOSA-N. The full InChI is InChI=1S/C26H21ClN4O8/c1-3-37-20-8-5-18(6-9-20)29-26(32)17(15-28)11-16-12-21(27)25(24(13-16)38-4-2)39-23-10-7-19(30(33)34)14-22(23)31(35)36/h5-14H,3-4H2,1-2H3,(H,29,32)/b17-11+.

What are the key properties of (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 552.93 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126085776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).