(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide

C34H39N3O5S — CID 146247000

About (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide

(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide (PubChem CID 146247000) has the molecular formula C34H39N3O5S and a molecular weight of 601.77 g/mol. Its IUPAC name is (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide
• PubChem CID: 146247000
• Molecular Formula: C34H39N3O5S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.26
• IUPAC Name: (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide
• SMILES: CCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc(S(=O)(=O)Cc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C34H39N3O5S/c1-3-5-20-41-21-22-42-32-14-10-28(11-15-32)29-8-6-7-27(23-29)9-18-34(38)36-30-12-16-33(17-13-30)43(39,40)25-31-24-35-26-37(31)19-4-2/h6-18,23-24,26H,3-5,19-22,25H2,1-2H3,(H,36,38)/b18-9+
• InChIKey: SIDWGLWSBKFJFX-GIJQJNRQSA-N
• XLogP: 6.78
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide (CID 146247000) is (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc(S(=O)(=O)Cc4cncn4CCC)cc3)c2)cc1.

What is the InChIKey of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide?

The InChIKey is SIDWGLWSBKFJFX-GIJQJNRQSA-N. The full InChI is InChI=1S/C34H39N3O5S/c1-3-5-20-41-21-22-42-32-14-10-28(11-15-32)29-8-6-7-27(23-29)9-18-34(38)36-30-12-16-33(17-13-30)43(39,40)25-31-24-35-26-37(31)19-4-2/h6-18,23-24,26H,3-5,19-22,25H2,1-2H3,(H,36,38)/b18-9+.

What are the key properties of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide?

(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide has a molecular weight of 601.77 g/mol, XLogP of 6.78, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146247000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).