(E)-3-[5-[4-(2-butoxyethoxy)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

C35H41F2N3O5S — CID 146247217

About (E)-3-[5-[4-(2-butoxyethoxy)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

(E)-3-[5-[4-(2-butoxyethoxy)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 146247217) has the molecular formula C35H41F2N3O5S and a molecular weight of 653.79 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[4-(2-butoxyethoxy)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• PubChem CID: 146247217
• Molecular Formula: C35H41F2N3O5S
• Molecular Weight: 653.79 g/mol
• Exact Mass: 653.27
• IUPAC Name: (E)-3-[5-[4-(2-butoxyethoxy)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• SMILES: CCCCOCCOC1C=CC(c2ccc(OC(F)F)c(/C=C/C(=O)Nc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)=CC1
• InChI: InChI=1S/C35H41F2N3O5S/c1-3-5-19-43-20-21-44-31-12-6-26(7-13-31)27-8-16-33(45-35(36)37)28(22-27)9-17-34(41)39-29-10-14-32(15-11-29)46(42)24-30-23-38-25-40(30)18-4-2/h6-12,14-17,22-23,25,31,35H,3-5,13,18-21,24H2,1-2H3,(H,39,41)/b17-9+/t31?,46-/m0/s1
• InChIKey: GUOXJBPUOBTXQQ-IPAUCUFKSA-N
• XLogP: 7.40
• 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	653.79
LogP ≤ 5	7.40
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)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (CID 146247217) is (E)-3-[5-[4-(2-butoxyethoxy)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-[4-(2-butoxyethoxy)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is CCCCOCCOC1C=CC(c2ccc(OC(F)F)c(/C=C/C(=O)Nc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)=CC1.

What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The InChIKey is GUOXJBPUOBTXQQ-IPAUCUFKSA-N. The full InChI is InChI=1S/C35H41F2N3O5S/c1-3-5-19-43-20-21-44-31-12-6-26(7-13-31)27-8-16-33(45-35(36)37)28(22-27)9-17-34(41)39-29-10-14-32(15-11-29)46(42)24-30-23-38-25-40(30)18-4-2/h6-12,14-17,22-23,25,31,35H,3-5,13,18-21,24H2,1-2H3,(H,39,41)/b17-9+/t31?,46-/m0/s1.

What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

(E)-3-[5-[4-(2-butoxyethoxy)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 653.79 g/mol, XLogP of 7.40, 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)cyclohexa-1,5-dien-1-yl]-2-(difluoromethoxy)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146247217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).