[4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate

C82H52F8N2O16 — CID 91267786

IUPAC[4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate
SMILESCc1c(C(c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4c(F)cccc4F)cc3)cc2)c2c(C(C)c3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)c(O)n(-c3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)c2O)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4c(F)cccc4F)cc3)cc2)c1O
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/h3-43,71,95-98H,1-2H3
InChIKeyKMLZGXGKRCRPHS-UHFFFAOYSA-N
MW1473.30 g/mol
LogP16.96
Rot. Bonds21

About [4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate

[4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate (PubChem CID 91267786) has the molecular formula C82H52F8N2O16 and a molecular weight of 1473.30 g/mol. Its IUPAC name is [4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate
PubChem CID91267786
Molecular FormulaC82H52F8N2O16
Molecular Weight1473.30 g/mol
Exact Mass1472.32
IUPAC Name[4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate
SMILESCc1c(C(c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4c(F)cccc4F)cc3)cc2)c2c(C(C)c3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)c(O)n(-c3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)c2O)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4c(F)cccc4F)cc3)cc2)c1O
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/h3-43,71,95-98H,1-2H3
InChIKeyKMLZGXGKRCRPHS-UHFFFAOYSA-N
XLogP16.96
TPSA248.58 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.30
LogP ≤ 516.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-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-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate?
The IUPAC name of [4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate (CID 91267786) is [4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate.
What is the SMILES notation for [4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate?
The canonical SMILES for [4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate is Cc1c(C(c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4c(F)cccc4F)cc3)cc2)c2c(C(C)c3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)c(O)n(-c3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)c2O)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4c(F)cccc4F)cc3)cc2)c1O.
What is the InChIKey of [4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate?
The InChIKey is KMLZGXGKRCRPHS-UHFFFAOYSA-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/h3-43,71,95-98H,1-2H3.
What are the key properties of [4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate?
[4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate has a molecular weight of 1473.30 g/mol, XLogP of 16.96, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[[1-[4-(3,4-difluorobenzoyl)oxyphenyl]-4-[1-[4-(3,4-difluorobenzoyl)oxyphenyl]ethyl]-2,5-dihydroxypyrrol-3-yl]-[1-[4-[3-[4-(2,6-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,6-difluorobenzoate is sourced from PubChem (CID 91267786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).