[5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate

C51H32F6N2O8 — CID 87316704

IUPAC[5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OC(=O)/C=C/c3ccccc3)c2)cc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C51H32F6N2O8/c1-29-13-16-32(25-41(29)66-43(60)23-14-30-9-5-3-6-10-30)33-17-22-40(42(26-33)67-44(61)24-15-31-11-7-4-8-12-31)59-47(64)37-21-19-35(28-39(37)48(59)65)49(50(52,53)54,51(55,56)57)34-18-20-36-38(27-34)46(63)58(2)45(36)62/h3-28H,1-2H3/b23-14+,24-15+
InChIKeyBTRSHVMLJXOQKP-OZEVPFDHSA-N
MW914.81 g/mol
LogP10.34
Rot. Bonds10

About [5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate

[5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate (PubChem CID 87316704) has the molecular formula C51H32F6N2O8 and a molecular weight of 914.81 g/mol. Its IUPAC name is [5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate
PubChem CID87316704
Molecular FormulaC51H32F6N2O8
Molecular Weight914.81 g/mol
Exact Mass914.21
IUPAC Name[5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OC(=O)/C=C/c3ccccc3)c2)cc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C51H32F6N2O8/c1-29-13-16-32(25-41(29)66-43(60)23-14-30-9-5-3-6-10-30)33-17-22-40(42(26-33)67-44(61)24-15-31-11-7-4-8-12-31)59-47(64)37-21-19-35(28-39(37)48(59)65)49(50(52,53)54,51(55,56)57)34-18-20-36-38(27-34)46(63)58(2)45(36)62/h3-28H,1-2H3/b23-14+,24-15+
InChIKeyBTRSHVMLJXOQKP-OZEVPFDHSA-N
XLogP10.34
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.81
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate (CID 87316704) is [5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate is Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OC(=O)/C=C/c3ccccc3)c2)cc1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is BTRSHVMLJXOQKP-OZEVPFDHSA-N. The full InChI is InChI=1S/C51H32F6N2O8/c1-29-13-16-32(25-41(29)66-43(60)23-14-30-9-5-3-6-10-30)33-17-22-40(42(26-33)67-44(61)24-15-31-11-7-4-8-12-31)59-47(64)37-21-19-35(28-39(37)48(59)65)49(50(52,53)54,51(55,56)57)34-18-20-36-38(27-34)46(63)58(2)45(36)62/h3-28H,1-2H3/b23-14+,24-15+.
What are the key properties of [5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate?
[5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 914.81 g/mol, XLogP of 10.34, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyphenyl]-2-methylphenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 87316704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).