dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate

C30H26F3O5P — CID 10257086

About dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate

dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate (PubChem CID 10257086) has the molecular formula C30H26F3O5P and a molecular weight of 554.50 g/mol. Its IUPAC name is dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate.

Molecular Properties

• Compound Name: dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate
• PubChem CID: 10257086
• Molecular Formula: C30H26F3O5P
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.15
• IUPAC Name: dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate
• SMILES: COC(=O)C(/C=C(C(=O)OC)/C(=C/C(C)=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H26F3O5P/c1-21(34)19-26(30(31,32)33)25(28(35)37-2)20-27(29(36)38-3)39(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-20H,1-3H3/b25-20-,26-19-
• InChIKey: XDJBNMPQRGZIEH-VLHFJFBNSA-N
• XLogP: 4.50
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate?

The IUPAC name of dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate (CID 10257086) is dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate.

What is the SMILES notation for dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate?

The canonical SMILES for dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate is COC(=O)C(/C=C(C(=O)OC)/C(=C/C(C)=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate?

The InChIKey is XDJBNMPQRGZIEH-VLHFJFBNSA-N. The full InChI is InChI=1S/C30H26F3O5P/c1-21(34)19-26(30(31,32)33)25(28(35)37-2)20-27(29(36)38-3)39(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-20H,1-3H3/b25-20-,26-19-.

What are the key properties of dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate?

dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate has a molecular weight of 554.50 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (Z)-2-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]-4-(triphenyl-lambda5-phosphanylidene)pent-2-enedioate is sourced from PubChem (CID 10257086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).