2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

C53H56N2O6 — CID 145373546

IUPAC2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCC=CC(C)(CCC)N1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(c5ccc(C(C)(CCC)CCC)cc5)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C53H56N2O6/c1-9-29-52(7,30-10-2)37-13-19-38(20-14-37)54-47(56)43-27-25-41(33-45(43)48(54)57)60-39-21-15-35(16-22-39)51(5,6)36-17-23-40(24-18-36)61-42-26-28-44-46(34-42)50(59)55(49(44)58)53(8,31-11-3)32-12-4/h11,13-28,31,33-34H,9-10,12,29-30,32H2,1-8H3
InChIKeyDVOIUOUVLJMWIU-UHFFFAOYSA-N
MW817.04 g/mol
LogP12.99
Rot. Bonds16

About 2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 145373546) has the molecular formula C53H56N2O6 and a molecular weight of 817.04 g/mol. Its IUPAC name is 2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
PubChem CID145373546
Molecular FormulaC53H56N2O6
Molecular Weight817.04 g/mol
Exact Mass816.41
IUPAC Name2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCC=CC(C)(CCC)N1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(c5ccc(C(C)(CCC)CCC)cc5)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C53H56N2O6/c1-9-29-52(7,30-10-2)37-13-19-38(20-14-37)54-47(56)43-27-25-41(33-45(43)48(54)57)60-39-21-15-35(16-22-39)51(5,6)36-17-23-40(24-18-36)61-42-26-28-44-46(34-42)50(59)55(49(44)58)53(8,31-11-3)32-12-4/h11,13-28,31,33-34H,9-10,12,29-30,32H2,1-8H3
InChIKeyDVOIUOUVLJMWIU-UHFFFAOYSA-N
XLogP12.99
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione with MolForge

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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
1H-Isoindole-1,3(2H)-dione, 5,5'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis[2-methyl-
CID 6454553
N-{4-[2-(3-Methoxyphenyl)ethyl]phenyl}phthalimide
CID 45481844
N-(4-{[2-(4-hydroxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]oxy}phenyl)propanamide
CID 1107366
5-(2-methoxyphenoxy)-2-(4-methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 1334628
[2-(3-Methoxyphenyl)-1,3-dioxoisoindol-5-yl] 3-(4-aminophenyl)propanoate
CID 49798846
[2-(4-Methoxyphenyl)-1,3-dioxoisoindol-5-yl] 3-(4-aminophenyl)propanoate
CID 49798847
2-(4-Cyanophenyl)isoindole-1,3-dione-5-yl(E)-3-(4-aminophenyl)propionate
CID 49799606
[2-(4-Aminophenyl)-1,3-dioxoisoindol-5-yl] 3-(4-aminophenyl)propanoate
CID 49799607
5-(2-methoxyphenoxy)-2-phenyl-1H-isoindole-1,3(2H)-dione
CID 962111
Mettl3-IN-9
CID 1149106
(1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate
CID 49798844

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (CID 145373546) is 2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is CC=CC(C)(CCC)N1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(c5ccc(C(C)(CCC)CCC)cc5)C6=O)cc4)cc3)cc2C1=O.
What is the InChIKey of 2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The InChIKey is DVOIUOUVLJMWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N2O6/c1-9-29-52(7,30-10-2)37-13-19-38(20-14-37)54-47(56)43-27-25-41(33-45(43)48(54)57)60-39-21-15-35(16-22-39)51(5,6)36-17-23-40(24-18-36)61-42-26-28-44-46(34-42)50(59)55(49(44)58)53(8,31-11-3)32-12-4/h11,13-28,31,33-34H,9-10,12,29-30,32H2,1-8H3.
What are the key properties of 2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 817.04 g/mol, XLogP of 12.99, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 145373546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).