(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

C37H45N3O5S — CID 154596282

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 154596282) has the molecular formula C37H45N3O5S and a molecular weight of 643.85 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• PubChem CID: 154596282
• Molecular Formula: C37H45N3O5S
• Molecular Weight: 643.85 g/mol
• Exact Mass: 643.31
• IUPAC Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• SMILES: CCCCOCCOc1ccc(-c2ccc(OC(C)C)c(/C=C/C(=O)Nc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C37H45N3O5S/c1-5-7-21-43-22-23-44-34-14-8-29(9-15-34)30-10-18-36(45-28(3)4)31(24-30)11-19-37(41)39-32-12-16-35(17-13-32)46(42)26-33-25-38-27-40(33)20-6-2/h8-19,24-25,27-28H,5-7,20-23,26H2,1-4H3,(H,39,41)/b19-11+/t46-/m1/s1
• InChIKey: HBYGLXHDYFIHBQ-KNUJVUBMSA-N
• XLogP: 7.90
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.85
LogP ≤ 5	7.90
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-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (CID 154596282) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2ccc(OC(C)C)c(/C=C/C(=O)Nc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1.

What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The InChIKey is HBYGLXHDYFIHBQ-KNUJVUBMSA-N. The full InChI is InChI=1S/C37H45N3O5S/c1-5-7-21-43-22-23-44-34-14-8-29(9-15-34)30-10-18-36(45-28(3)4)31(24-30)11-19-37(41)39-32-12-16-35(17-13-32)46(42)26-33-25-38-27-40(33)20-6-2/h8-19,24-25,27-28H,5-7,20-23,26H2,1-4H3,(H,39,41)/b19-11+/t46-/m1/s1.

What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 643.85 g/mol, XLogP of 7.90, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 154596282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).