2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid

C20H19IN2O7 — CID 4768413

About 2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid

2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 4768413) has the molecular formula C20H19IN2O7 and a molecular weight of 526.28 g/mol. Its IUPAC name is 2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
• PubChem CID: 4768413
• Molecular Formula: C20H19IN2O7
• Molecular Weight: 526.28 g/mol
• Exact Mass: 526.02
• IUPAC Name: 2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
• SMILES: CCOc1cc(C=C(NC(C)=O)C(=O)O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H19IN2O7/c1-3-29-18-10-14(9-17(20(25)26)22-12(2)24)8-16(21)19(18)30-11-13-4-6-15(7-5-13)23(27)28/h4-10H,3,11H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: DUUIKYRBWYMCGP-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 128.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.28
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?

The IUPAC name of 2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (CID 4768413) is 2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for 2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?

The canonical SMILES for 2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is CCOc1cc(C=C(NC(C)=O)C(=O)O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?

The InChIKey is DUUIKYRBWYMCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN2O7/c1-3-29-18-10-14(9-17(20(25)26)22-12(2)24)8-16(21)19(18)30-11-13-4-6-15(7-5-13)23(27)28/h4-10H,3,11H2,1-2H3,(H,22,24)(H,25,26).

What are the key properties of 2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?

2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 526.28 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4768413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).