(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide

C22H15F6INO3P — CID 167070160

IUPAC(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O)NOPI
InChIInChI=1S/C22H15F6INO3P/c23-21(24,25)16-9-13(10-17(11-16)22(26,27)28)8-15-4-3-14-7-12(1-5-18(14)20(15)32)2-6-19(31)30-33-34-29/h1-2,5-11,34H,3-4H2,(H,30,31)/b6-2+,15-8+
InChIKeySDOIDEJVKHMGAO-JFNDZESESA-N
MW613.23 g/mol
LogP6.94
Rot. Bonds5

About (E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide

(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide (PubChem CID 167070160) has the molecular formula C22H15F6INO3P and a molecular weight of 613.23 g/mol. Its IUPAC name is (E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide
PubChem CID167070160
Molecular FormulaC22H15F6INO3P
Molecular Weight613.23 g/mol
Exact Mass612.97
IUPAC Name(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O)NOPI
InChIInChI=1S/C22H15F6INO3P/c23-21(24,25)16-9-13(10-17(11-16)22(26,27)28)8-15-4-3-14-7-12(1-5-18(14)20(15)32)2-6-19(31)30-33-34-29/h1-2,5-11,34H,3-4H2,(H,30,31)/b6-2+,15-8+
InChIKeySDOIDEJVKHMGAO-JFNDZESESA-N
XLogP6.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.23
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide?
The IUPAC name of (E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide (CID 167070160) is (E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide.
What is the SMILES notation for (E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide?
The canonical SMILES for (E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O)NOPI.
What is the InChIKey of (E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide?
The InChIKey is SDOIDEJVKHMGAO-JFNDZESESA-N. The full InChI is InChI=1S/C22H15F6INO3P/c23-21(24,25)16-9-13(10-17(11-16)22(26,27)28)8-15-4-3-14-7-12(1-5-18(14)20(15)32)2-6-19(31)30-33-34-29/h1-2,5-11,34H,3-4H2,(H,30,31)/b6-2+,15-8+.
What are the key properties of (E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide?
(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide has a molecular weight of 613.23 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N-iodophosphanyloxyprop-2-enamide is sourced from PubChem (CID 167070160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).