[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate

C50H42N4O12 — CID 156627219

IUPAC[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(OC(=O)c3ccc4c(c3)C(=O)N(CCCCCCN3C(=O)C=CC3=O)C4=O)cc2)cc1)c1ccc2c(c1)C(=O)N(CCCCCCN1C(=O)C=CC1=O)C2=O
InChIInChI=1S/C50H42N4O12/c55-41-21-22-42(56)51(41)25-5-1-3-7-27-53-45(59)37-19-13-33(29-39(37)47(53)61)49(63)65-35-15-9-31(10-16-35)32-11-17-36(18-12-32)66-50(64)34-14-20-38-40(30-34)48(62)54(46(38)60)28-8-4-2-6-26-52-43(57)23-24-44(52)58/h9-24,29-30H,1-8,25-28H2
InChIKeyKNHKWXWOGWUEJN-UHFFFAOYSA-N
MW890.90 g/mol
LogP5.95
Rot. Bonds19

About [4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate

[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 156627219) has the molecular formula C50H42N4O12 and a molecular weight of 890.90 g/mol. Its IUPAC name is [4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID156627219
Molecular FormulaC50H42N4O12
Molecular Weight890.90 g/mol
Exact Mass890.28
IUPAC Name[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(OC(=O)c3ccc4c(c3)C(=O)N(CCCCCCN3C(=O)C=CC3=O)C4=O)cc2)cc1)c1ccc2c(c1)C(=O)N(CCCCCCN1C(=O)C=CC1=O)C2=O
InChIInChI=1S/C50H42N4O12/c55-41-21-22-42(56)51(41)25-5-1-3-7-27-53-45(59)37-19-13-33(29-39(37)47(53)61)49(63)65-35-15-9-31(10-16-35)32-11-17-36(18-12-32)66-50(64)34-14-20-38-40(30-34)48(62)54(46(38)60)28-8-4-2-6-26-52-43(57)23-24-44(52)58/h9-24,29-30H,1-8,25-28H2
InChIKeyKNHKWXWOGWUEJN-UHFFFAOYSA-N
XLogP5.95
TPSA202.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.90
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

5,5'-((1-Methylethylidene)bis(4,1-phenyleneoxy))bis(2-methyl-1H-isoindole-1,3(2H)-dione)
CID 108586
1H-Isoindole-1,3(2H)-dione, 5,5'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis[2-methyl-
CID 6454553
2-[6-[Ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 25149264
2,6-Bis-{6-[ethyl-(2-methoxybenzyl)amino]hexyl}pyrrolo[3,4-f]isoindole-1,3,5,7-tetraone
CID 25150453
[(4bS,8R,8aR)-8-[(1,3-dioxoisoindol-2-yl)methyl]-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
CID 16115072
2-Ethynyl-5-[4-[4-(2-ethynyl-1,3-dioxo-4,6,7-triphenyl-isoindolin-5-yl)phenoxy]phenyl]-4,6,7-triphenyl-isoindoline-1,3-dione
CID 16129767
2-methylphenyl 2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
CID 6458424
2-[[3,5-Bis[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 4199335
[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 20588767
[4-[2-[4-(1,3-Dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 88424331
(2,3,4,5,6-Pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate
CID 90254521
(2,3,4,5,6-Pentafluorophenyl) 2-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate
CID 90254591

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate (CID 156627219) is [4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate is O=C(Oc1ccc(-c2ccc(OC(=O)c3ccc4c(c3)C(=O)N(CCCCCCN3C(=O)C=CC3=O)C4=O)cc2)cc1)c1ccc2c(c1)C(=O)N(CCCCCCN1C(=O)C=CC1=O)C2=O.
What is the InChIKey of [4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is KNHKWXWOGWUEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N4O12/c55-41-21-22-42(56)51(41)25-5-1-3-7-27-53-45(59)37-19-13-33(29-39(37)47(53)61)49(63)65-35-15-9-31(10-16-35)32-11-17-36(18-12-32)66-50(64)34-14-20-38-40(30-34)48(62)54(46(38)60)28-8-4-2-6-26-52-43(57)23-24-44(52)58/h9-24,29-30H,1-8,25-28H2.
What are the key properties of [4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate?
[4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 890.90 g/mol, XLogP of 5.95, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 156627219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).