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

C23H14ClN5O9 — CID 126092221

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

(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126092221) has the molecular formula C23H14ClN5O9 and a molecular weight of 539.84 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 126092221
• Molecular Formula: C23H14ClN5O9
• Molecular Weight: 539.84 g/mol
• Exact Mass: 539.05
• IUPAC Name: (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H14ClN5O9/c1-37-21-9-13(7-14(12-25)23(30)26-15-3-2-4-16(10-15)27(31)32)8-18(24)22(21)38-20-6-5-17(28(33)34)11-19(20)29(35)36/h2-11H,1H3,(H,26,30)/b14-7+
• InChIKey: OSCBTVZMLJULKH-VGOFMYFVSA-N
• XLogP: 5.41
• TPSA: 200.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.84
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 126092221) is (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is OSCBTVZMLJULKH-VGOFMYFVSA-N. The full InChI is InChI=1S/C23H14ClN5O9/c1-37-21-9-13(7-14(12-25)23(30)26-15-3-2-4-16(10-15)27(31)32)8-18(24)22(21)38-20-6-5-17(28(33)34)11-19(20)29(35)36/h2-11H,1H3,(H,26,30)/b14-7+.

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

(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 539.84 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126092221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).