[4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate

C67H64N4O16 — CID 156627217

IUPAC[4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cc(OC(=O)c2ccc(OC(=O)c3ccc4c(c3)C(=O)N(CCCCCCCCCCN3C(=O)C=CC3=O)C4=O)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CCCCCCCCCCN2C(=O)C=CC2=O)C3=O)cc1
InChIInChI=1S/C67H64N4O16/c1-43-40-50(86-64(80)44-18-24-48(25-19-44)84-66(82)46-22-29-51-53(41-46)62(78)70(60(51)76)38-16-12-8-4-2-6-10-14-36-68-56(72)32-33-57(68)73)28-31-55(43)87-65(81)45-20-26-49(27-21-45)85-67(83)47-23-30-52-54(42-47)63(79)71(61(52)77)39-17-13-9-5-3-7-11-15-37-69-58(74)34-35-59(69)75/h18-35,40-42H,2-17,36-39H2,1H3
InChIKeyRYLKQPQUUKMGBO-UHFFFAOYSA-N
MW1181.26 g/mol
LogP10.16
Rot. Bonds30

About [4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate

[4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 156627217) has the molecular formula C67H64N4O16 and a molecular weight of 1181.26 g/mol. Its IUPAC name is [4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID156627217
Molecular FormulaC67H64N4O16
Molecular Weight1181.26 g/mol
Exact Mass1180.43
IUPAC Name[4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cc(OC(=O)c2ccc(OC(=O)c3ccc4c(c3)C(=O)N(CCCCCCCCCCN3C(=O)C=CC3=O)C4=O)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CCCCCCCCCCN2C(=O)C=CC2=O)C3=O)cc1
InChIInChI=1S/C67H64N4O16/c1-43-40-50(86-64(80)44-18-24-48(25-19-44)84-66(82)46-22-29-51-53(41-46)62(78)70(60(51)76)38-16-12-8-4-2-6-10-14-36-68-56(72)32-33-57(68)73)28-31-55(43)87-65(81)45-20-26-49(27-21-45)85-67(83)47-23-30-52-54(42-47)63(79)71(61(52)77)39-17-13-9-5-3-7-11-15-37-69-58(74)34-35-59(69)75/h18-35,40-42H,2-17,36-39H2,1H3
InChIKeyRYLKQPQUUKMGBO-UHFFFAOYSA-N
XLogP10.16
TPSA254.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.26
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[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
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid
CID 123150584
1-[[4-[2,6-Difluoro-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]pyrrole-2,5-dione;[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate;1-[[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]pyrrole-2,5-dione;1-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]pyrrole-2,5-dione;methane;3-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate;1-[5-[4-[4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)phenyl]phenoxy]pentyl]pyrrole-2,5-dione
CID 159538253
1-[[4-[2,6-Difluoro-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]pyrrole-2,5-dione;[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate;1-[[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]pyrrole-2,5-dione;1-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]pyrrole-2,5-dione;3-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate;1-[5-[4-[4-(4-propylcyclohexyl)-2,3-bis(trifluoromethyl)phenyl]phenoxy]pentyl]pyrrole-2,5-dione
CID 162095381
2-[3-(Diethylamino)propyl]-6-methoxy-4,10-dimethyl-[1]benzofuro[3,2-f]isoindole-1,3-dione
CID 156597837
2-[3-[[5,11,17,23-Tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]isoindole-1,3-dione
CID 16145028
2-Cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione
CID 101405021
2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione
CID 102181942
14,18,32,36-Tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene
CID 139194649
3-(3,5-Dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl 2-[(4-methoxyphe nyl)methyl]-1,3-dioxobenzo[c]azolidine-5-carboxylate
CID 16461711

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate (CID 156627217) is [4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate is Cc1cc(OC(=O)c2ccc(OC(=O)c3ccc4c(c3)C(=O)N(CCCCCCCCCCN3C(=O)C=CC3=O)C4=O)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CCCCCCCCCCN2C(=O)C=CC2=O)C3=O)cc1.
What is the InChIKey of [4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is RYLKQPQUUKMGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H64N4O16/c1-43-40-50(86-64(80)44-18-24-48(25-19-44)84-66(82)46-22-29-51-53(41-46)62(78)70(60(51)76)38-16-12-8-4-2-6-10-14-36-68-56(72)32-33-57(68)73)28-31-55(43)87-65(81)45-20-26-49(27-21-45)85-67(83)47-23-30-52-54(42-47)63(79)71(61(52)77)39-17-13-9-5-3-7-11-15-37-69-58(74)34-35-59(69)75/h18-35,40-42H,2-17,36-39H2,1H3.
What are the key properties of [4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate?
[4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 1181.26 g/mol, XLogP of 10.16, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[10-(2,5-dioxopyrrol-1-yl)decyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 156627217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).