6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione

C41H26N2O6 — CID 126711406

IUPAC6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione
SMILESO=C1CN(c2ccc(Oc3ccccc3)cc2)C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3ccc(Oc5ccccc5)cc3)C4=O)cc21
InChIInChI=1S/C41H26N2O6/c44-38-25-42(28-13-17-32(18-14-28)48-30-7-3-1-4-8-30)39(45)34-21-11-26(23-36(34)38)27-12-22-35-37(24-27)41(47)43(40(35)46)29-15-19-33(20-16-29)49-31-9-5-2-6-10-31/h1-24H,25H2
InChIKeyZEYVEEWSWGLBPE-UHFFFAOYSA-N
MW642.67 g/mol
LogP8.58
Rot. Bonds7

About 6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione

6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione (PubChem CID 126711406) has the molecular formula C41H26N2O6 and a molecular weight of 642.67 g/mol. Its IUPAC name is 6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione.

Molecular Properties

Compound Name6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione
PubChem CID126711406
Molecular FormulaC41H26N2O6
Molecular Weight642.67 g/mol
Exact Mass642.18
IUPAC Name6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione
SMILESO=C1CN(c2ccc(Oc3ccccc3)cc2)C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3ccc(Oc5ccccc5)cc3)C4=O)cc21
InChIInChI=1S/C41H26N2O6/c44-38-25-42(28-13-17-32(18-14-28)48-30-7-3-1-4-8-30)39(45)34-21-11-26(23-36(34)38)27-12-22-35-37(24-27)41(47)43(40(35)46)29-15-19-33(20-16-29)49-31-9-5-2-6-10-31/h1-24H,25H2
InChIKeyZEYVEEWSWGLBPE-UHFFFAOYSA-N
XLogP8.58
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione with MolForge

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Related Compounds

2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 765459
[4-(1,3-dioxo-5-phenoxyisoindol-2-yl)phenyl]-triphenylphosphanium
CID 59031820
2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 90981882
5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 123289566
7,18-bis(4-phenoxyphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102222084
2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-diphenoxyphenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione
CID 162769468
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
2-[4-[4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]phenoxy]phenyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 3098426
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione
CID 168517450
5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 100990572

Frequently Asked Questions

What is the IUPAC name of 6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione?
The IUPAC name of 6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione (CID 126711406) is 6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione.
What is the SMILES notation for 6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione?
The canonical SMILES for 6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione is O=C1CN(c2ccc(Oc3ccccc3)cc2)C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3ccc(Oc5ccccc5)cc3)C4=O)cc21.
What is the InChIKey of 6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione?
The InChIKey is ZEYVEEWSWGLBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2O6/c44-38-25-42(28-13-17-32(18-14-28)48-30-7-3-1-4-8-30)39(45)34-21-11-26(23-36(34)38)27-12-22-35-37(24-27)41(47)43(40(35)46)29-15-19-33(20-16-29)49-31-9-5-2-6-10-31/h1-24H,25H2.
What are the key properties of 6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione?
6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione has a molecular weight of 642.67 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,3-dioxo-2-(4-phenoxyphenyl)isoindol-5-yl]-2-(4-phenoxyphenyl)-3H-isoquinoline-1,4-dione is sourced from PubChem (CID 126711406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).