4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid

C19H13I2N3O5 — CID 126236535

About 4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid

4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid (PubChem CID 126236535) has the molecular formula C19H13I2N3O5 and a molecular weight of 617.14 g/mol. Its IUPAC name is 4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
• PubChem CID: 126236535
• Molecular Formula: C19H13I2N3O5
• Molecular Weight: 617.14 g/mol
• Exact Mass: 616.89
• IUPAC Name: 4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
• SMILES: N#C/C(=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1)C(=O)NC(N)=O
• InChI: InChI=1S/C19H13I2N3O5/c20-14-6-11(5-13(8-22)17(25)24-19(23)28)7-15(21)16(14)29-9-10-1-3-12(4-2-10)18(26)27/h1-7H,9H2,(H,26,27)(H3,23,24,25,28)/b13-5-
• InChIKey: YJLDKZHYKPHSBW-ACAGNQJTSA-N
• XLogP: 3.27
• TPSA: 142.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.14
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid (CID 126236535) is 4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid is N#C/C(=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1)C(=O)NC(N)=O.

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

The InChIKey is YJLDKZHYKPHSBW-ACAGNQJTSA-N. The full InChI is InChI=1S/C19H13I2N3O5/c20-14-6-11(5-13(8-22)17(25)24-19(23)28)7-15(21)16(14)29-9-10-1-3-12(4-2-10)18(26)27/h1-7H,9H2,(H,26,27)(H3,23,24,25,28)/b13-5-.

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

4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid has a molecular weight of 617.14 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126236535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).