[4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C57H48F10N2O10 — CID 173022297

About [4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 173022297) has the molecular formula C57H48F10N2O10 and a molecular weight of 1110.99 g/mol. Its IUPAC name is [4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

Molecular Properties

• Compound Name: [4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
• PubChem CID: 173022297
• Molecular Formula: C57H48F10N2O10
• Molecular Weight: 1110.99 g/mol
• Exact Mass: 1110.31
• IUPAC Name: [4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
• SMILES: COc1cc(C=CC(=O)c2cc(N)ccc2-c2ccc(N)c(C)c2C(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)c(OC)c2)ccc1OC(=O)c1ccc(OCCCC(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C57H48F10N2O10/c1-33-44(69)21-20-42(51(33)46(71)23-7-35-9-25-48(50(31-35)75-3)79-53(73)37-12-17-40(18-13-37)77-29-5-27-55(60,61)57(65,66)67)41-19-14-38(68)32-43(41)45(70)22-6-34-8-24-47(49(30-34)74-2)78-52(72)36-10-15-39(16-11-36)76-28-4-26-54(58,59)56(62,63)64/h6-25,30-32H,4-5,26-29,68-69H2,1-3H3
• InChIKey: VAGVGVHJHNODCB-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 175.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.99
LogP ≤ 5	13.79
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The IUPAC name of [4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 173022297) is [4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

What is the SMILES notation for [4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The canonical SMILES for [4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is COc1cc(C=CC(=O)c2cc(N)ccc2-c2ccc(N)c(C)c2C(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)c(OC)c2)ccc1OC(=O)c1ccc(OCCCC(F)(F)C(F)(F)F)cc1.

What is the InChIKey of [4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

The InChIKey is VAGVGVHJHNODCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48F10N2O10/c1-33-44(69)21-20-42(51(33)46(71)23-7-35-9-25-48(50(31-35)75-3)79-53(73)37-12-17-40(18-13-37)77-29-5-27-55(60,61)57(65,66)67)41-19-14-38(68)32-43(41)45(70)22-6-34-8-24-47(49(30-34)74-2)78-52(72)36-10-15-39(16-11-36)76-28-4-26-54(58,59)56(62,63)64/h6-25,30-32H,4-5,26-29,68-69H2,1-3H3.

What are the key properties of [4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?

[4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 1110.99 g/mol, XLogP of 13.79, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[5-amino-2-[4-amino-2-[3-[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 173022297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).