benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate

C47H33NO8 — CID 174332628

IUPACbenzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5ccc(N6C(=O)c7ccc(C(=O)OCc8ccccc8)cc7C6=O)cc5)c4)c3)c2)cc1
InChIInChI=1S/C47H33NO8/c1-31-16-21-35(22-17-31)53-37-10-5-12-39(27-37)55-41-14-7-15-42(29-41)56-40-13-6-11-38(28-40)54-36-23-19-34(20-24-36)48-45(49)43-25-18-33(26-44(43)46(48)50)47(51)52-30-32-8-3-2-4-9-32/h2-29H,30H2,1H3
InChIKeyKYNHRUXSELOVJW-UHFFFAOYSA-N
MW739.78 g/mol
LogP11.32
Rot. Bonds12

About benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate

benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 174332628) has the molecular formula C47H33NO8 and a molecular weight of 739.78 g/mol. Its IUPAC name is benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID174332628
Molecular FormulaC47H33NO8
Molecular Weight739.78 g/mol
Exact Mass739.22
IUPAC Namebenzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5ccc(N6C(=O)c7ccc(C(=O)OCc8ccccc8)cc7C6=O)cc5)c4)c3)c2)cc1
InChIInChI=1S/C47H33NO8/c1-31-16-21-35(22-17-31)53-37-10-5-12-39(27-37)55-41-14-7-15-42(29-41)56-40-13-6-11-38(28-40)54-36-23-19-34(20-24-36)48-45(49)43-25-18-33(26-44(43)46(48)50)47(51)52-30-32-8-3-2-4-9-32/h2-29H,30H2,1H3
InChIKeyKYNHRUXSELOVJW-UHFFFAOYSA-N
XLogP11.32
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.78
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359783
[3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126187160
2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59936816
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18276790
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
N-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 22899387
2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 827675
2-methyl-5-[2-[3-[5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59147895
[3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126177894

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 174332628) is benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5ccc(N6C(=O)c7ccc(C(=O)OCc8ccccc8)cc7C6=O)cc5)c4)c3)c2)cc1.
What is the InChIKey of benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is KYNHRUXSELOVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33NO8/c1-31-16-21-35(22-17-31)53-37-10-5-12-39(27-37)55-41-14-7-15-42(29-41)56-40-13-6-11-38(28-40)54-36-23-19-34(20-24-36)48-45(49)43-25-18-33(26-44(43)46(48)50)47(51)52-30-32-8-3-2-4-9-32/h2-29H,30H2,1H3.
What are the key properties of benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 739.78 g/mol, XLogP of 11.32, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 174332628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).