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

C42H40N2O8 — CID 102001346

IUPAC[4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCCCN1C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(CCCCCC)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C42H40N2O8/c1-3-5-7-9-23-43-37(45)33-21-15-29(25-35(33)39(43)47)41(49)51-31-17-11-27(12-18-31)28-13-19-32(20-14-28)52-42(50)30-16-22-34-36(26-30)40(48)44(38(34)46)24-10-8-6-4-2/h11-22,25-26H,3-10,23-24H2,1-2H3
InChIKeyDJHUAJMJVYJOEM-UHFFFAOYSA-N
MW700.79 g/mol
LogP8.14
Rot. Bonds15

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

[4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 102001346) has the molecular formula C42H40N2O8 and a molecular weight of 700.79 g/mol. Its IUPAC name is [4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID102001346
Molecular FormulaC42H40N2O8
Molecular Weight700.79 g/mol
Exact Mass700.28
IUPAC Name[4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCCCN1C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(CCCCCC)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C42H40N2O8/c1-3-5-7-9-23-43-37(45)33-21-15-29(25-35(33)39(43)47)41(49)51-31-17-11-27(12-18-31)28-13-19-32(20-14-28)52-42(50)30-16-22-34-36(26-30)40(48)44(38(34)46)24-10-8-6-4-2/h11-22,25-26H,3-10,23-24H2,1-2H3
InChIKeyDJHUAJMJVYJOEM-UHFFFAOYSA-N
XLogP8.14
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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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
2-(2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl)-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
CID 448384
2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 748433
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid
CID 53390519
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
4-[[4-[2-(1,3-Dioxoisoindol-2-yl)ethyl]phenoxy]methyl]benzoic acid
CID 9978392
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
1H-Isoindole-1,3(2H)-dione, 4-[4-[1-[4-[(2,3-dihydro-2-methyl-1,3-dioxo-1H-isoindol-5-yl)oxy]phenyl]-1-methylethyl]phenoxy]-2-methyl-
CID 113161
2-Ethyl-5-(2-ethyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione
CID 1300815

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate (CID 102001346) is [4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate is CCCCCCN1C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(CCCCCC)C6=O)cc4)cc3)cc2C1=O.
What is the InChIKey of [4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is DJHUAJMJVYJOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O8/c1-3-5-7-9-23-43-37(45)33-21-15-29(25-35(33)39(43)47)41(49)51-31-17-11-27(12-18-31)28-13-19-32(20-14-28)52-42(50)30-16-22-34-36(26-30)40(48)44(38(34)46)24-10-8-6-4-2/h11-22,25-26H,3-10,23-24H2,1-2H3.
What are the key properties of [4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate?
[4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 700.79 g/mol, XLogP of 8.14, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-hexyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl]phenyl] 2-hexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 102001346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).