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

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

5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione (PubChem CID 130316045) has the molecular formula C51H54N2O6 and a molecular weight of 791.00 g/mol. Its IUPAC name is 5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name	5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione
PubChem CID	130316045
Molecular Formula	C51H54N2O6
Molecular Weight	791.00 g/mol
Exact Mass	790.40
IUPAC Name	5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione
SMILES	CCCC(C)(CC)c1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)N(C(C)(CC)CCC)C7=O)cc5)cc4)cc3C2=O)c1
InChI	InChI=1S/C51H54N2O6/c1-9-28-50(7,11-3)35-14-13-15-36(30-35)52-45(54)41-26-24-39(31-43(41)46(52)55)58-37-20-16-33(17-21-37)49(5,6)34-18-22-38(23-19-34)59-40-25-27-42-44(32-40)48(57)53(47(42)56)51(8,12-4)29-10-2/h13-27,30-32H,9-12,28-29H2,1-8H3
InChIKey	XTPHOJDCULWZGH-UHFFFAOYSA-N
XLogP	12.43
TPSA	93.22 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	15
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.00
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione?

The IUPAC name of 5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione (CID 130316045) is 5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione?

The canonical SMILES for 5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione is CCCC(C)(CC)c1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)N(C(C)(CC)CCC)C7=O)cc5)cc4)cc3C2=O)c1.

What is the InChIKey of 5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione?

The InChIKey is XTPHOJDCULWZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N2O6/c1-9-28-50(7,11-3)35-14-13-15-36(30-35)52-45(54)41-26-24-39(31-43(41)46(52)55)58-37-20-16-33(17-21-37)49(5,6)34-18-22-38(23-19-34)59-40-25-27-42-44(32-40)48(57)53(47(42)56)51(8,12-4)29-10-2/h13-27,30-32H,9-12,28-29H2,1-8H3.

What are the key properties of 5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione?

5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione has a molecular weight of 791.00 g/mol, XLogP of 12.43, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 130316045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).