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

C44H22N4O9 — CID 3098426

IUPAC2-[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
SMILESO=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1ccc(Oc2ccc(N3C(=O)c4ccc(-c5nc6ccccc6c(=O)o5)cc4C3=O)cc2)cc1
InChIInChI=1S/C44H22N4O9/c49-39-29-19-9-23(37-45-35-7-3-1-5-31(35)43(53)56-37)21-33(29)41(51)47(39)25-11-15-27(16-12-25)55-28-17-13-26(14-18-28)48-40(50)30-20-10-24(22-34(30)42(48)52)38-46-36-8-4-2-6-32(36)44(54)57-38/h1-22H
InChIKeyJRJMFTROJKEZOY-UHFFFAOYSA-N
MW750.68 g/mol
LogP7.42
Rot. Bonds6

About 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

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 (PubChem CID 3098426) has the molecular formula C44H22N4O9 and a molecular weight of 750.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID3098426
Molecular FormulaC44H22N4O9
Molecular Weight750.68 g/mol
Exact Mass750.14
IUPAC Name2-[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
SMILESO=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1ccc(Oc2ccc(N3C(=O)c4ccc(-c5nc6ccccc6c(=O)o5)cc4C3=O)cc2)cc1
InChIInChI=1S/C44H22N4O9/c49-39-29-19-9-23(37-45-35-7-3-1-5-31(35)43(53)56-37)21-33(29)41(51)47(39)25-11-15-27(16-12-25)55-28-17-13-26(14-18-28)48-40(50)30-20-10-24(22-34(30)42(48)52)38-46-36-8-4-2-6-32(36)44(54)57-38/h1-22H
InChIKeyJRJMFTROJKEZOY-UHFFFAOYSA-N
XLogP7.42
TPSA170.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.68
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1ccc(Oc2ccc(N3C(=O)c4ccc(-c5nc6ccccc6c(=O)o5)cc4C3=O)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is JRJMFTROJKEZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4O9/c49-39-29-19-9-23(37-45-35-7-3-1-5-31(35)43(53)56-37)21-33(29)41(51)47(39)25-11-15-27(16-12-25)55-28-17-13-26(14-18-28)48-40(50)30-20-10-24(22-34(30)42(48)52)38-46-36-8-4-2-6-32(36)44(54)57-38/h1-22H.
What are the key properties of 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?
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 has a molecular weight of 750.68 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3098426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).