[4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate

C67H61NO14 — CID 20591040

IUPAC[4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)/C=C/c1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(CC(CC)C4CC5C=CC4C5)C4C(=O)N(c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(/C=C/C(=O)OCC)cc7)cc6)cc5)C(=O)C4C)cc3)cc2)cc1
InChIInChI=1S/C67H61NO14/c1-5-45(57-39-44-12-19-51(57)38-44)40-58(46-20-28-53(29-21-46)79-66(75)49-22-30-54(31-23-49)80-64(73)47-15-8-42(9-16-47)13-36-59(69)77-6-2)61-41(4)62(71)68(63(61)72)52-26-34-56(35-27-52)82-67(76)50-24-32-55(33-25-50)81-65(74)48-17-10-43(11-18-48)14-37-60(70)78-7-3/h8-37,41,44-45,51,57-58,61H,5-7,38-40H2,1-4H3/b36-13+,37-14+
InChIKeyXHOMNYITTFUKEH-RUHDAFJPSA-N
MW1104.22 g/mol
LogP12.25
Rot. Bonds21

About [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate

[4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate (PubChem CID 20591040) has the molecular formula C67H61NO14 and a molecular weight of 1104.22 g/mol. Its IUPAC name is [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name[4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
PubChem CID20591040
Molecular FormulaC67H61NO14
Molecular Weight1104.22 g/mol
Exact Mass1103.41
IUPAC Name[4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)/C=C/c1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(CC(CC)C4CC5C=CC4C5)C4C(=O)N(c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(/C=C/C(=O)OCC)cc7)cc6)cc5)C(=O)C4C)cc3)cc2)cc1
InChIInChI=1S/C67H61NO14/c1-5-45(57-39-44-12-19-51(57)38-44)40-58(46-20-28-53(29-21-46)79-66(75)49-22-30-54(31-23-49)80-64(73)47-15-8-42(9-16-47)13-36-59(69)77-6-2)61-41(4)62(71)68(63(61)72)52-26-34-56(35-27-52)82-67(76)50-24-32-55(33-25-50)81-65(74)48-17-10-43(11-18-48)14-37-60(70)78-7-3/h8-37,41,44-45,51,57-58,61H,5-7,38-40H2,1-4H3/b36-13+,37-14+
InChIKeyXHOMNYITTFUKEH-RUHDAFJPSA-N
XLogP12.25
TPSA195.18 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.22
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate?
The IUPAC name of [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate (CID 20591040) is [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate is CCOC(=O)/C=C/c1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(CC(CC)C4CC5C=CC4C5)C4C(=O)N(c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(/C=C/C(=O)OCC)cc7)cc6)cc5)C(=O)C4C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate?
The InChIKey is XHOMNYITTFUKEH-RUHDAFJPSA-N. The full InChI is InChI=1S/C67H61NO14/c1-5-45(57-39-44-12-19-51(57)38-44)40-58(46-20-28-53(29-21-46)79-66(75)49-22-30-54(31-23-49)80-64(73)47-15-8-42(9-16-47)13-36-59(69)77-6-2)61-41(4)62(71)68(63(61)72)52-26-34-56(35-27-52)82-67(76)50-24-32-55(33-25-50)81-65(74)48-17-10-43(11-18-48)14-37-60(70)78-7-3/h8-37,41,44-45,51,57-58,61H,5-7,38-40H2,1-4H3/b36-13+,37-14+.
What are the key properties of [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate?
[4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 1104.22 g/mol, XLogP of 12.25, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1-[1-[4-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoyl]oxybenzoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]pentyl]phenoxy]carbonylphenyl] 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 20591040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).