1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione

C33H21N2O6P — CID 22966632

IUPAC1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(C(c2ccc(N3C(=O)C=CC3=O)cc2)P2(=O)Oc3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C33H21N2O6P/c36-29-17-18-30(37)34(29)23-13-9-21(10-14-23)33(22-11-15-24(16-12-22)35-31(38)19-20-32(35)39)42(40)28-8-4-2-6-26(28)25-5-1-3-7-27(25)41-42/h1-20,33H
InChIKeyAHMNGXRYMRMBLC-UHFFFAOYSA-N
MW572.51 g/mol
LogP5.30
Rot. Bonds5

About 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione

1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione (PubChem CID 22966632) has the molecular formula C33H21N2O6P and a molecular weight of 572.51 g/mol. Its IUPAC name is 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione
PubChem CID22966632
Molecular FormulaC33H21N2O6P
Molecular Weight572.51 g/mol
Exact Mass572.11
IUPAC Name1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(C(c2ccc(N3C(=O)C=CC3=O)cc2)P2(=O)Oc3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C33H21N2O6P/c36-29-17-18-30(37)34(29)23-13-9-21(10-14-23)33(22-11-15-24(16-12-22)35-31(38)19-20-32(35)39)42(40)28-8-4-2-6-26(28)25-5-1-3-7-27(25)41-42/h1-20,33H
InChIKeyAHMNGXRYMRMBLC-UHFFFAOYSA-N
XLogP5.30
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione (CID 22966632) is 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(C(c2ccc(N3C(=O)C=CC3=O)cc2)P2(=O)Oc3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione?
The InChIKey is AHMNGXRYMRMBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N2O6P/c36-29-17-18-30(37)34(29)23-13-9-21(10-14-23)33(22-11-15-24(16-12-22)35-31(38)19-20-32(35)39)42(40)28-8-4-2-6-26(28)25-5-1-3-7-27(25)41-42/h1-20,33H.
What are the key properties of 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione?
1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione has a molecular weight of 572.51 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 22966632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).