[4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate

C82H52F8N2O16 — CID 20759526

IUPAC[4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate
SMILESCC1C(=O)N(c2ccc(OC(=O)/C=C/c3ccc(OC(=O)c4c(F)cccc4F)cc3)cc2)C(=O)C1C(c1ccc(OC(=O)/C=C/c2ccc(OC(=O)c3c(F)cccc3F)cc2)cc1)C1C(=O)N(c2ccc(OC(=O)c3ccc(F)c(F)c3)cc2)C(=O)C1C(C)c1ccc(OC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C82H52F8N2O16/c1-43(47-15-29-57(30-16-47)105-79(99)49-19-37-59(83)65(89)41-49)69-74(78(98)92(76(69)96)52-23-35-58(36-24-52)106-80(100)50-20-38-60(84)66(90)42-50)71(48-17-31-53(32-18-48)103-67(93)39-13-45-9-25-55(26-10-45)107-81(101)72-61(85)5-3-6-62(72)86)70-44(2)75(95)91(77(70)97)51-21-33-54(34-22-51)104-68(94)40-14-46-11-27-56(28-12-46)108-82(102)73-63(87)7-4-8-64(73)88/h3-44,69-71,74H,1-2H3/b39-13+,40-14+
InChIKeyRCVGBKKWHUEGDR-ZKRLRCFFSA-N
MW1473.30 g/mol
LogP15.43
Rot. Bonds21

About [4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate

[4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate (PubChem CID 20759526) has the molecular formula C82H52F8N2O16 and a molecular weight of 1473.30 g/mol. Its IUPAC name is [4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate
PubChem CID20759526
Molecular FormulaC82H52F8N2O16
Molecular Weight1473.30 g/mol
Exact Mass1472.32
IUPAC Name[4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate
SMILESCC1C(=O)N(c2ccc(OC(=O)/C=C/c3ccc(OC(=O)c4c(F)cccc4F)cc3)cc2)C(=O)C1C(c1ccc(OC(=O)/C=C/c2ccc(OC(=O)c3c(F)cccc3F)cc2)cc1)C1C(=O)N(c2ccc(OC(=O)c3ccc(F)c(F)c3)cc2)C(=O)C1C(C)c1ccc(OC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C82H52F8N2O16/c1-43(47-15-29-57(30-16-47)105-79(99)49-19-37-59(83)65(89)41-49)69-74(78(98)92(76(69)96)52-23-35-58(36-24-52)106-80(100)50-20-38-60(84)66(90)42-50)71(48-17-31-53(32-18-48)103-67(93)39-13-45-9-25-55(26-10-45)107-81(101)72-61(85)5-3-6-62(72)86)70-44(2)75(95)91(77(70)97)51-21-33-54(34-22-51)104-68(94)40-14-46-11-27-56(28-12-46)108-82(102)73-63(87)7-4-8-64(73)88/h3-44,69-71,74H,1-2H3/b39-13+,40-14+
InChIKeyRCVGBKKWHUEGDR-ZKRLRCFFSA-N
XLogP15.43
TPSA232.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.30
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate?
The IUPAC name of [4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate (CID 20759526) is [4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate.
What is the SMILES notation for [4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate?
The canonical SMILES for [4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate is CC1C(=O)N(c2ccc(OC(=O)/C=C/c3ccc(OC(=O)c4c(F)cccc4F)cc3)cc2)C(=O)C1C(c1ccc(OC(=O)/C=C/c2ccc(OC(=O)c3c(F)cccc3F)cc2)cc1)C1C(=O)N(c2ccc(OC(=O)c3ccc(F)c(F)c3)cc2)C(=O)C1C(C)c1ccc(OC(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of [4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate?
The InChIKey is RCVGBKKWHUEGDR-ZKRLRCFFSA-N. The full InChI is InChI=1S/C82H52F8N2O16/c1-43(47-15-29-57(30-16-47)105-79(99)49-19-37-59(83)65(89)41-49)69-74(78(98)92(76(69)96)52-23-35-58(36-24-52)106-80(100)50-20-38-60(84)66(90)42-50)71(48-17-31-53(32-18-48)103-67(93)39-13-45-9-25-55(26-10-45)107-81(101)72-61(85)5-3-6-62(72)86)70-44(2)75(95)91(77(70)97)51-21-33-54(34-22-51)104-68(94)40-14-46-11-27-56(28-12-46)108-82(102)73-63(87)7-4-8-64(73)88/h3-44,69-71,74H,1-2H3/b39-13+,40-14+.
What are the key properties of [4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate?
[4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate has a molecular weight of 1473.30 g/mol, XLogP of 15.43, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dioxopyrrolidin-3-yl]-[1-[4-[(E)-3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate is sourced from PubChem (CID 20759526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).