6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide

C28H26F6IN2O4P — CID 167070138

About 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide

6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide (PubChem CID 167070138) has the molecular formula C28H26F6IN2O4P and a molecular weight of 726.39 g/mol. Its IUPAC name is 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide.

Molecular Properties

• Compound Name: 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide
• PubChem CID: 167070138
• Molecular Formula: C28H26F6IN2O4P
• Molecular Weight: 726.39 g/mol
• Exact Mass: 726.06
• IUPAC Name: 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide
• SMILES: O=C(/C=C/c1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O)NCCCCCC(=O)NOPI
• InChI: InChI=1S/C28H26F6IN2O4P/c29-27(30,31)21-14-18(15-22(16-21)28(32,33)34)13-20-8-7-19-12-17(5-9-23(19)26(20)40)6-10-24(38)36-11-3-1-2-4-25(39)37-41-42-35/h5-6,9-10,12-16,42H,1-4,7-8,11H2,(H,36,38)(H,37,39)/b10-6+,20-13+
• InChIKey: PCTKTAWNGSWMPM-BXAMIRAZSA-N
• XLogP: 7.62
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.39
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide?

The IUPAC name of 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide (CID 167070138) is 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide.

What is the SMILES notation for 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide?

The canonical SMILES for 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide is O=C(/C=C/c1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O)NCCCCCC(=O)NOPI.

What is the InChIKey of 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide?

The InChIKey is PCTKTAWNGSWMPM-BXAMIRAZSA-N. The full InChI is InChI=1S/C28H26F6IN2O4P/c29-27(30,31)21-14-18(15-22(16-21)28(32,33)34)13-20-8-7-19-12-17(5-9-23(19)26(20)40)6-10-24(38)36-11-3-1-2-4-25(39)37-41-42-35/h5-6,9-10,12-16,42H,1-4,7-8,11H2,(H,36,38)(H,37,39)/b10-6+,20-13+.

What are the key properties of 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide?

6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide has a molecular weight of 726.39 g/mol, XLogP of 7.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]-N-iodophosphanyloxyhexanamide is sourced from PubChem (CID 167070138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).