ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate

C15H13I2N3O5 — CID 126257485

About ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate

ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate (PubChem CID 126257485) has the molecular formula C15H13I2N3O5 and a molecular weight of 569.09 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate
• PubChem CID: 126257485
• Molecular Formula: C15H13I2N3O5
• Molecular Weight: 569.09 g/mol
• Exact Mass: 568.89
• IUPAC Name: ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C(/C#N)C(=O)NC(N)=O)cc1I
• InChI: InChI=1S/C15H13I2N3O5/c1-2-24-12(21)7-25-13-10(16)4-8(5-11(13)17)3-9(6-18)14(22)20-15(19)23/h3-5H,2,7H2,1H3,(H3,19,20,22,23)/b9-3-
• InChIKey: PBAJKCWASXWZMQ-OQFOIZHKSA-N
• XLogP: 1.94
• TPSA: 131.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.09
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate (CID 126257485) is ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C(/C#N)C(=O)NC(N)=O)cc1I.

What is the InChIKey of ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate?

The InChIKey is PBAJKCWASXWZMQ-OQFOIZHKSA-N. The full InChI is InChI=1S/C15H13I2N3O5/c1-2-24-12(21)7-25-13-10(16)4-8(5-11(13)17)3-9(6-18)14(22)20-15(19)23/h3-5H,2,7H2,1H3,(H3,19,20,22,23)/b9-3-.

What are the key properties of ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate?

ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate has a molecular weight of 569.09 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate is sourced from PubChem (CID 126257485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).