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

C22H12ClN5O8 — CID 126088398

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

(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126088398) has the molecular formula C22H12ClN5O8 and a molecular weight of 509.82 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 126088398
• Molecular Formula: C22H12ClN5O8
• Molecular Weight: 509.82 g/mol
• Exact Mass: 509.04
• IUPAC Name: (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• SMILES: N#C/C(=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H12ClN5O8/c23-18-9-13(8-14(12-24)22(29)25-15-2-1-3-16(10-15)26(30)31)4-6-20(18)36-21-7-5-17(27(32)33)11-19(21)28(34)35/h1-11H,(H,25,29)/b14-8+
• InChIKey: RHJVFXTVSMMRCN-RIYZIHGNSA-N
• XLogP: 5.40
• TPSA: 191.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.82
LogP ≤ 5	5.40
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)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 126088398) is (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.

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

The InChIKey is RHJVFXTVSMMRCN-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H12ClN5O8/c23-18-9-13(8-14(12-24)22(29)25-15-2-1-3-16(10-15)26(30)31)4-6-20(18)36-21-7-5-17(27(32)33)11-19(21)28(34)35/h1-11H,(H,25,29)/b14-8+.

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

(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 509.82 g/mol, XLogP of 5.40, 8 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)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126088398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).