(4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline

C17H13F6NO4S2 — CID 87847399

IUPAC(4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline
SMILESCN1C=C/C(=C\C=C\C=C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C17H13F6NO4S2/c1-24-11-10-12(13-7-3-4-8-14(13)24)6-2-5-9-15(29(25,26)16(18,19)20)30(27,28)17(21,22)23/h2-11H,1H3/b5-2+,12-6+
InChIKeyHJGHKCYCTGAGTC-MGAJPLNCSA-N
MW473.42 g/mol
LogP4.30
Rot. Bonds4

About (4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline

(4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline (PubChem CID 87847399) has the molecular formula C17H13F6NO4S2 and a molecular weight of 473.42 g/mol. Its IUPAC name is (4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline.

Molecular Properties

Compound Name(4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline
PubChem CID87847399
Molecular FormulaC17H13F6NO4S2
Molecular Weight473.42 g/mol
Exact Mass473.02
IUPAC Name(4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline
SMILESCN1C=C/C(=C\C=C\C=C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C17H13F6NO4S2/c1-24-11-10-12(13-7-3-4-8-14(13)24)6-2-5-9-15(29(25,26)16(18,19)20)30(27,28)17(21,22)23/h2-11H,1H3/b5-2+,12-6+
InChIKeyHJGHKCYCTGAGTC-MGAJPLNCSA-N
XLogP4.30
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline?
The IUPAC name of (4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline (CID 87847399) is (4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline.
What is the SMILES notation for (4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline?
The canonical SMILES for (4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline is CN1C=C/C(=C\C=C\C=C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of (4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline?
The InChIKey is HJGHKCYCTGAGTC-MGAJPLNCSA-N. The full InChI is InChI=1S/C17H13F6NO4S2/c1-24-11-10-12(13-7-3-4-8-14(13)24)6-2-5-9-15(29(25,26)16(18,19)20)30(27,28)17(21,22)23/h2-11H,1H3/b5-2+,12-6+.
What are the key properties of (4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline?
(4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline has a molecular weight of 473.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2E)-5,5-bis(trifluoromethylsulfonyl)penta-2,4-dienylidene]-1-methylquinoline is sourced from PubChem (CID 87847399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).