2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione

C27H15N3O9 — CID 170070122

IUPAC2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc4c(c3)C(=O)N(CN3C(=O)C=CC3=O)C4=O)cc2C(=O)C1CN1C(=O)C=CC1=O
InChIInChI=1S/C27H15N3O9/c31-20-5-6-21(32)28(20)11-19-24(35)15-3-1-13(9-17(15)25(19)36)39-14-2-4-16-18(10-14)27(38)30(26(16)37)12-29-22(33)7-8-23(29)34/h1-10,19H,11-12H2
InChIKeyZEZPJWDHVCVUAE-UHFFFAOYSA-N
MW525.43 g/mol
LogP0.88
Rot. Bonds6

About 2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione

2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione (PubChem CID 170070122) has the molecular formula C27H15N3O9 and a molecular weight of 525.43 g/mol. Its IUPAC name is 2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione
PubChem CID170070122
Molecular FormulaC27H15N3O9
Molecular Weight525.43 g/mol
Exact Mass525.08
IUPAC Name2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc4c(c3)C(=O)N(CN3C(=O)C=CC3=O)C4=O)cc2C(=O)C1CN1C(=O)C=CC1=O
InChIInChI=1S/C27H15N3O9/c31-20-5-6-21(32)28(20)11-19-24(35)15-3-1-13(9-17(15)25(19)36)39-14-2-4-16-18(10-14)27(38)30(26(16)37)12-29-22(33)7-8-23(29)34/h1-10,19H,11-12H2
InChIKeyZEZPJWDHVCVUAE-UHFFFAOYSA-N
XLogP0.88
TPSA155.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione?
The IUPAC name of 2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione (CID 170070122) is 2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione?
The canonical SMILES for 2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione is O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(CN3C(=O)C=CC3=O)C4=O)cc2C(=O)C1CN1C(=O)C=CC1=O.
What is the InChIKey of 2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione?
The InChIKey is ZEZPJWDHVCVUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N3O9/c31-20-5-6-21(32)28(20)11-19-24(35)15-3-1-13(9-17(15)25(19)36)39-14-2-4-16-18(10-14)27(38)30(26(16)37)12-29-22(33)7-8-23(29)34/h1-10,19H,11-12H2.
What are the key properties of 2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione?
2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione has a molecular weight of 525.43 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 170070122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).