(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide

C35H43N3O4S — CID 166924793

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (PubChem CID 166924793) has the molecular formula C35H43N3O4S and a molecular weight of 601.81 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
• PubChem CID: 166924793
• Molecular Formula: C35H43N3O4S
• Molecular Weight: 601.81 g/mol
• Exact Mass: 601.30
• IUPAC Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
• SMILES: CCCCOCCOc1ccc(C2=CC(/C=C/C(=O)Nc3ccc(SCc4cncn4CCC)cc3)=C(OC)CC2)cc1
• InChI: InChI=1S/C35H43N3O4S/c1-4-6-20-41-21-22-42-32-13-7-27(8-14-32)28-9-17-34(40-3)29(23-28)10-18-35(39)37-30-11-15-33(16-12-30)43-25-31-24-36-26-38(31)19-5-2/h7-8,10-16,18,23-24,26H,4-6,9,17,19-22,25H2,1-3H3,(H,37,39)/b18-10+
• InChIKey: WAZRAAAICRXSOB-VCHYOVAHSA-N
• XLogP: 8.05
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.81
LogP ≤ 5	8.05
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-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (CID 166924793) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(C2=CC(/C=C/C(=O)Nc3ccc(SCc4cncn4CCC)cc3)=C(OC)CC2)cc1.

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

The InChIKey is WAZRAAAICRXSOB-VCHYOVAHSA-N. The full InChI is InChI=1S/C35H43N3O4S/c1-4-6-20-41-21-22-42-32-13-7-27(8-14-32)28-9-17-34(40-3)29(23-28)10-18-35(39)37-30-11-15-33(16-12-30)43-25-31-24-36-26-38(31)19-5-2/h7-8,10-16,18,23-24,26H,4-6,9,17,19-22,25H2,1-3H3,(H,37,39)/b18-10+.

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

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide has a molecular weight of 601.81 g/mol, XLogP of 8.05, 17 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-methoxycyclohexa-1,5-dien-1-yl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166924793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).