(Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide

C20H17IN4O6 — CID 126227617

About (Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide

(Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 126227617) has the molecular formula C20H17IN4O6 and a molecular weight of 536.28 g/mol. Its IUPAC name is (Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 126227617
• Molecular Formula: C20H17IN4O6
• Molecular Weight: 536.28 g/mol
• Exact Mass: 536.02
• IUPAC Name: (Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H17IN4O6/c1-2-30-17-9-13(6-14(10-22)19(26)24-20(23)27)8-16(21)18(17)31-11-12-4-3-5-15(7-12)25(28)29/h3-9H,2,11H2,1H3,(H3,23,24,26,27)/b14-6-
• InChIKey: PYYZZAILHHKGQI-NSIKDUERSA-N
• XLogP: 3.28
• TPSA: 157.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.28
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide (CID 126227617) is (Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of (Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide?

The InChIKey is PYYZZAILHHKGQI-NSIKDUERSA-N. The full InChI is InChI=1S/C20H17IN4O6/c1-2-30-17-9-13(6-14(10-22)19(26)24-20(23)27)8-16(21)18(17)31-11-12-4-3-5-15(7-12)25(28)29/h3-9H,2,11H2,1H3,(H3,23,24,26,27)/b14-6-.

What are the key properties of (Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide?

(Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 536.28 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126227617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).