1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate

C64H78F3NO10 — CID 90862446

About 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate

1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate (PubChem CID 90862446) has the molecular formula C64H78F3NO10 and a molecular weight of 1078.32 g/mol. Its IUPAC name is 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate.

Molecular Properties

• Compound Name: 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate
• PubChem CID: 90862446
• Molecular Formula: C64H78F3NO10
• Molecular Weight: 1078.32 g/mol
• Exact Mass: 1077.56
• IUPAC Name: 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate
• SMILES: CCCCCCc1ccc(C=CC(=O)Oc2ccc(CCn3c(O)c(C)c(C(CC(CC(CC)C(=O)OCC(F)(F)F)C(=O)OCCCC)c4ccc(OC(=O)C=Cc5ccc(CCCCCC)cc5)cc4)c3O)cc2)cc1
• InChI: InChI=1S/C64H78F3NO10/c1-6-10-13-15-17-46-19-23-48(24-20-46)29-37-57(69)77-54-33-27-50(28-34-54)39-40-68-60(71)45(5)59(61(68)72)56(43-53(63(74)75-41-12-8-3)42-51(9-4)62(73)76-44-64(65,66)67)52-31-35-55(36-32-52)78-58(70)38-30-49-25-21-47(22-26-49)18-16-14-11-7-2/h19-38,51,53,56,71-72H,6-18,39-44H2,1-5H3
• InChIKey: AEASJZDGMMLDDQ-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 150.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.32
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate?

The IUPAC name of 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate (CID 90862446) is 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate.

What is the SMILES notation for 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate?

The canonical SMILES for 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate is CCCCCCc1ccc(C=CC(=O)Oc2ccc(CCn3c(O)c(C)c(C(CC(CC(CC)C(=O)OCC(F)(F)F)C(=O)OCCCC)c4ccc(OC(=O)C=Cc5ccc(CCCCCC)cc5)cc4)c3O)cc2)cc1.

What is the InChIKey of 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate?

The InChIKey is AEASJZDGMMLDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H78F3NO10/c1-6-10-13-15-17-46-19-23-48(24-20-46)29-37-57(69)77-54-33-27-50(28-34-54)39-40-68-60(71)45(5)59(61(68)72)56(43-53(63(74)75-41-12-8-3)42-51(9-4)62(73)76-44-64(65,66)67)52-31-35-55(36-32-52)78-58(70)38-30-49-25-21-47(22-26-49)18-16-14-11-7-2/h19-38,51,53,56,71-72H,6-18,39-44H2,1-5H3.

What are the key properties of 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate?

1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate has a molecular weight of 1078.32 g/mol, XLogP of 14.94, 32 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate is sourced from PubChem (CID 90862446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).