pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate

C28H26N2O6 — CID 3094549

IUPACpentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
SMILESCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc(NC(C)=O)cc4)cc3C2=O)cc1
InChIInChI=1S/C28H26N2O6/c1-3-4-5-16-35-28(34)19-6-10-21(11-7-19)30-26(32)24-15-14-23(17-25(24)27(30)33)36-22-12-8-20(9-13-22)29-18(2)31/h6-15,17H,3-5,16H2,1-2H3,(H,29,31)
InChIKeyTWDMZJPYSPLQRP-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.58
Rot. Bonds9

About pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate

pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 3094549) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Namepentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID3094549
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Namepentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
SMILESCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc(NC(C)=O)cc4)cc3C2=O)cc1
InChIInChI=1S/C28H26N2O6/c1-3-4-5-16-35-28(34)19-6-10-21(11-7-19)30-26(32)24-15-14-23(17-25(24)27(30)33)36-22-12-8-20(9-13-22)29-18(2)31/h6-15,17H,3-5,16H2,1-2H3,(H,29,31)
InChIKeyTWDMZJPYSPLQRP-UHFFFAOYSA-N
XLogP5.58
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 3094542
butyl 4-[13-(4-butoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
CID 3119628
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
N-(4-methylphenyl)-2-[4-[4-[5-[(4-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3094264
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate (CID 3094549) is pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate is CCCCCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc(NC(C)=O)cc4)cc3C2=O)cc1.
What is the InChIKey of pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is TWDMZJPYSPLQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-3-4-5-16-35-28(34)19-6-10-21(11-7-19)30-26(32)24-15-14-23(17-25(24)27(30)33)36-22-12-8-20(9-13-22)29-18(2)31/h6-15,17H,3-5,16H2,1-2H3,(H,29,31).
What are the key properties of pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?
pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 486.52 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 3094549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).