(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide

C69H76F2N6O8S2 — CID 142369935

About (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide

(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 142369935) has the molecular formula C69H76F2N6O8S2 and a molecular weight of 1219.53 g/mol. Its IUPAC name is (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
• PubChem CID: 142369935
• Molecular Formula: C69H76F2N6O8S2
• Molecular Weight: 1219.53 g/mol
• Exact Mass: 1218.51
• IUPAC Name: (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
• SMILES: CCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc(S(=O)Cc4cnc(C(CC)n5cncc5CS(=O)c5ccc(NC(=O)/C=C/c6cc(-c7ccc(OCCCC)cc7)ccc6OCC(F)F)cc5)n4CCCC)cc3)c2)cc1
• InChI: InChI=1S/C69H76F2N6O8S2/c1-5-9-37-76-59(48-87(81)63-32-22-56(23-33-63)74-67(78)35-15-50-13-12-14-53(42-50)51-16-28-61(29-17-51)84-41-40-82-38-10-6-2)45-73-69(76)64(8-4)77-49-72-44-58(77)47-86(80)62-30-24-57(25-31-62)75-68(79)36-21-55-43-54(20-34-65(55)85-46-66(70)71)52-18-26-60(27-19-52)83-39-11-7-3/h12-36,42-45,49,64,66H,5-11,37-41,46-48H2,1-4H3,(H,74,78)(H,75,79)/b35-15+,36-21+
• InChIKey: IIIGHDCFRFQOJN-RGZCIZCMSA-N
• XLogP: 15.15
• TPSA: 164.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.53
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (CID 142369935) is (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc(S(=O)Cc4cnc(C(CC)n5cncc5CS(=O)c5ccc(NC(=O)/C=C/c6cc(-c7ccc(OCCCC)cc7)ccc6OCC(F)F)cc5)n4CCCC)cc3)c2)cc1.

What is the InChIKey of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?

The InChIKey is IIIGHDCFRFQOJN-RGZCIZCMSA-N. The full InChI is InChI=1S/C69H76F2N6O8S2/c1-5-9-37-76-59(48-87(81)63-32-22-56(23-33-63)74-67(78)35-15-50-13-12-14-53(42-50)51-16-28-61(29-17-51)84-41-40-82-38-10-6-2)45-73-69(76)64(8-4)77-49-72-44-58(77)47-86(80)62-30-24-57(25-31-62)75-68(79)36-21-55-43-54(20-34-65(55)85-46-66(70)71)52-18-26-60(27-19-52)83-39-11-7-3/h12-36,42-45,49,64,66H,5-11,37-41,46-48H2,1-4H3,(H,74,78)(H,75,79)/b35-15+,36-21+.

What are the key properties of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?

(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 1219.53 g/mol, XLogP of 15.15, 34 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 142369935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).