[4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione

C75H52N6O20 — CID 163778909

IUPAC[4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione
SMILESCc1cc(OC(=O)c2ccc(OC(O)c3ccc4c(c3)C(=O)N(CN3C(=O)C=CC3=O)C4=O)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CN2C(=O)C=CC2=O)C3=O)cc1.O=C1C=CC(=O)N1c1ccc(C2(c3ccc(N4C(=O)C=CC4=O)cc3)CCCCC2)cc1
InChIInChI=1S/C49H30N4O16.C26H22N2O4/c1-25-20-32(68-46(62)26-2-8-30(9-3-26)66-48(64)28-6-13-33-35(21-28)44(60)52(42(33)58)23-50-38(54)16-17-39(50)55)12-15-37(25)69-47(63)27-4-10-31(11-5-27)67-49(65)29-7-14-34-36(22-29)45(61)53(43(34)59)24-51-40(56)18-19-41(51)57;29-22-12-13-23(30)27(22)20-8-4-18(5-9-20)26(16-2-1-3-17-26)19-6-10-21(11-7-19)28-24(31)14-15-25(28)32/h2-22,48,64H,23-24H2,1H3;4-15H,1-3,16-17H2
InChIKeyMMWWVOZRLCWCDP-UHFFFAOYSA-N
MW1357.26 g/mol
LogP7.48
Rot. Bonds17

About [4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione

[4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione (PubChem CID 163778909) has the molecular formula C75H52N6O20 and a molecular weight of 1357.26 g/mol. Its IUPAC name is [4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name[4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione
PubChem CID163778909
Molecular FormulaC75H52N6O20
Molecular Weight1357.26 g/mol
Exact Mass1356.32
IUPAC Name[4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione
SMILESCc1cc(OC(=O)c2ccc(OC(O)c3ccc4c(c3)C(=O)N(CN3C(=O)C=CC3=O)C4=O)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CN2C(=O)C=CC2=O)C3=O)cc1.O=C1C=CC(=O)N1c1ccc(C2(c3ccc(N4C(=O)C=CC4=O)cc3)CCCCC2)cc1
InChIInChI=1S/C49H30N4O16.C26H22N2O4/c1-25-20-32(68-46(62)26-2-8-30(9-3-26)66-48(64)28-6-13-33-35(21-28)44(60)52(42(33)58)23-50-38(54)16-17-39(50)55)12-15-37(25)69-47(63)27-4-10-31(11-5-27)67-49(65)29-7-14-34-36(22-29)45(61)53(43(34)59)24-51-40(56)18-19-41(51)57;29-22-12-13-23(30)27(22)20-8-4-18(5-9-20)26(16-2-1-3-17-26)19-6-10-21(11-7-19)28-24(31)14-15-25(28)32/h2-22,48,64H,23-24H2,1H3;4-15H,1-3,16-17H2
InChIKeyMMWWVOZRLCWCDP-UHFFFAOYSA-N
XLogP7.48
TPSA332.64 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.26
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione with MolForge

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Related Compounds

bis([4-[4-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate);[4-[4-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;bis([4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxy-3-methylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate);bis([4-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate)
CID 163541013
[4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate
CID 163569340
(3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
CID 9324330
[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate
CID 4668340
[4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate
CID 169303379
[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
CID 58453565
[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
CID 142729677
[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 102372975
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 138624190
1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione
CID 19077999
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of [4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione (CID 163778909) is [4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for [4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for [4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione is Cc1cc(OC(=O)c2ccc(OC(O)c3ccc4c(c3)C(=O)N(CN3C(=O)C=CC3=O)C4=O)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CN2C(=O)C=CC2=O)C3=O)cc1.O=C1C=CC(=O)N1c1ccc(C2(c3ccc(N4C(=O)C=CC4=O)cc3)CCCCC2)cc1.
What is the InChIKey of [4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione?
The InChIKey is MMWWVOZRLCWCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4O16.C26H22N2O4/c1-25-20-32(68-46(62)26-2-8-30(9-3-26)66-48(64)28-6-13-33-35(21-28)44(60)52(42(33)58)23-50-38(54)16-17-39(50)55)12-15-37(25)69-47(63)27-4-10-31(11-5-27)67-49(65)29-7-14-34-36(22-29)45(61)53(43(34)59)24-51-40(56)18-19-41(51)57;29-22-12-13-23(30)27(22)20-8-4-18(5-9-20)26(16-2-1-3-17-26)19-6-10-21(11-7-19)28-24(31)14-15-25(28)32/h2-22,48,64H,23-24H2,1H3;4-15H,1-3,16-17H2.
What are the key properties of [4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione?
[4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione has a molecular weight of 1357.26 g/mol, XLogP of 7.48, 17 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 163778909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).