(E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide

C24H26F5NO3S — CID 122500376

About (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide

(E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide (PubChem CID 122500376) has the molecular formula C24H26F5NO3S and a molecular weight of 503.53 g/mol. Its IUPAC name is (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide
• PubChem CID: 122500376
• Molecular Formula: C24H26F5NO3S
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.16
• IUPAC Name: (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide
• SMILES: CC(C)=CCOc1ccc(/C=C/C(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)cc1OC=C(C)C
• InChI: InChI=1S/C24H26F5NO3S/c1-17(2)13-14-32-22-11-5-19(15-23(22)33-16-18(3)4)6-12-24(31)30-20-7-9-21(10-8-20)34(25,26,27,28)29/h5-13,15-16H,14H2,1-4H3,(H,30,31)/b12-6+
• InChIKey: APJKIYHBLXMOOH-WUXMJOGZSA-N
• XLogP: 8.64
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide (CID 122500376) is (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide is CC(C)=CCOc1ccc(/C=C/C(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)cc1OC=C(C)C.

What is the InChIKey of (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide?

The InChIKey is APJKIYHBLXMOOH-WUXMJOGZSA-N. The full InChI is InChI=1S/C24H26F5NO3S/c1-17(2)13-14-32-22-11-5-19(15-23(22)33-16-18(3)4)6-12-24(31)30-20-7-9-21(10-8-20)34(25,26,27,28)29/h5-13,15-16H,14H2,1-4H3,(H,30,31)/b12-6+.

What are the key properties of (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide?

(E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide has a molecular weight of 503.53 g/mol, XLogP of 8.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 122500376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).