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

C44H32N2O6 — CID 3108252

IUPAC2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione
SMILESCc1cccc(N2C(=O)c3ccc(Oc4ccc(-c5ccc(Oc6ccc7c(c6)C(=O)N(c6cccc(C)c6C)C7=O)cc5)cc4)cc3C2=O)c1C
InChIInChI=1S/C44H32N2O6/c1-25-7-5-9-39(27(25)3)45-41(47)35-21-19-33(23-37(35)43(45)49)51-31-15-11-29(12-16-31)30-13-17-32(18-14-30)52-34-20-22-36-38(24-34)44(50)46(42(36)48)40-10-6-8-26(2)28(40)4/h5-24H,1-4H3
InChIKeyBUIMSWVCULYGMM-UHFFFAOYSA-N
MW684.75 g/mol
LogP9.77
Rot. Bonds7

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

2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione (PubChem CID 3108252) has the molecular formula C44H32N2O6 and a molecular weight of 684.75 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione
PubChem CID3108252
Molecular FormulaC44H32N2O6
Molecular Weight684.75 g/mol
Exact Mass684.23
IUPAC Name2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione
SMILESCc1cccc(N2C(=O)c3ccc(Oc4ccc(-c5ccc(Oc6ccc7c(c6)C(=O)N(c6cccc(C)c6C)C7=O)cc5)cc4)cc3C2=O)c1C
InChIInChI=1S/C44H32N2O6/c1-25-7-5-9-39(27(25)3)45-41(47)35-21-19-33(23-37(35)43(45)49)51-31-15-11-29(12-16-31)30-13-17-32(18-14-30)52-34-20-22-36-38(24-34)44(50)46(42(36)48)40-10-6-8-26(2)28(40)4/h5-24H,1-4H3
InChIKeyBUIMSWVCULYGMM-UHFFFAOYSA-N
XLogP9.77
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methyl-2-pyridinyl)-5-[2-(6-methyl-2-pyridinyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1104109
2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid
CID 1360682
3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid
CID 126478004
2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 5226073
N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-2-methylbenzamide
CID 3536498
2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione
CID 765583
5-(3,5-dimethylphenoxy)-2-phenylisoindole-1,3-dione
CID 925737
3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 5060209
3-(3,5-dimethoxyanilino)-1-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593463
N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide
CID 3872761
2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 59133266
2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione
CID 1097761

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione (CID 3108252) is 2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione is Cc1cccc(N2C(=O)c3ccc(Oc4ccc(-c5ccc(Oc6ccc7c(c6)C(=O)N(c6cccc(C)c6C)C7=O)cc5)cc4)cc3C2=O)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione?
The InChIKey is BUIMSWVCULYGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O6/c1-25-7-5-9-39(27(25)3)45-41(47)35-21-19-33(23-37(35)43(45)49)51-31-15-11-29(12-16-31)30-13-17-32(18-14-30)52-34-20-22-36-38(24-34)44(50)46(42(36)48)40-10-6-8-26(2)28(40)4/h5-24H,1-4H3.
What are the key properties of 2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione?
2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione has a molecular weight of 684.75 g/mol, XLogP of 9.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 3108252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).