6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate

C57H60F6N2O13 — CID 144585492

About 6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate

6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate (PubChem CID 144585492) has the molecular formula C57H60F6N2O13 and a molecular weight of 1095.10 g/mol. Its IUPAC name is 6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate.

Molecular Properties

• Compound Name: 6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate
• PubChem CID: 144585492
• Molecular Formula: C57H60F6N2O13
• Molecular Weight: 1095.10 g/mol
• Exact Mass: 1094.40
• IUPAC Name: 6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate
• SMILES: Nc1cc(C(=O)OCCCCCCOC(=O)/C=C/c2ccc(OC(O)c3ccc(OCCC(F)(F)F)cc3)cc2)cc(N)c1OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C57H60F6N2O13/c58-56(59,60)29-35-71-44-23-15-41(16-24-44)54(69)77-46-19-9-39(10-20-46)13-27-50(66)73-31-5-1-3-7-33-75-52-48(64)37-43(38-49(52)65)53(68)76-34-8-4-2-6-32-74-51(67)28-14-40-11-21-47(22-12-40)78-55(70)42-17-25-45(26-18-42)72-36-30-57(61,62)63/h9-28,37-38,55,70H,1-8,29-36,64-65H2/b27-13+,28-14+
• InChIKey: AJCGRPJISLGOFZ-OCHFTUDZSA-N
• XLogP: 11.97
• TPSA: 214.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.10
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate?

The IUPAC name of 6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate (CID 144585492) is 6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate.

What is the SMILES notation for 6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate?

The canonical SMILES for 6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate is Nc1cc(C(=O)OCCCCCCOC(=O)/C=C/c2ccc(OC(O)c3ccc(OCCC(F)(F)F)cc3)cc2)cc(N)c1OCCCCCCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCC(F)(F)F)cc2)cc1.

What is the InChIKey of 6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate?

The InChIKey is AJCGRPJISLGOFZ-OCHFTUDZSA-N. The full InChI is InChI=1S/C57H60F6N2O13/c58-56(59,60)29-35-71-44-23-15-41(16-24-44)54(69)77-46-19-9-39(10-20-46)13-27-50(66)73-31-5-1-3-7-33-75-52-48(64)37-43(38-49(52)65)53(68)76-34-8-4-2-6-32-74-51(67)28-14-40-11-21-47(22-12-40)78-55(70)42-17-25-45(26-18-42)72-36-30-57(61,62)63/h9-28,37-38,55,70H,1-8,29-36,64-65H2/b27-13+,28-14+.

What are the key properties of 6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate?

6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate has a molecular weight of 1095.10 g/mol, XLogP of 11.97, 31 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-3-[4-[hydroxy-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diamino-4-[6-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxy]benzoate is sourced from PubChem (CID 144585492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).