5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione

C28H15ClN2O4 — CID 2222671

IUPAC5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4cc(Cl)ccc4c(=O)o3)cc2C(=O)N1c1ccccc1-c1ccccc1
InChIInChI=1S/C28H15ClN2O4/c29-18-11-13-21-23(15-18)30-25(35-28(21)34)17-10-12-20-22(14-17)27(33)31(26(20)32)24-9-5-4-8-19(24)16-6-2-1-3-7-16/h1-15H
InChIKeyQDFVSMCZRIGQHU-UHFFFAOYSA-N
MW478.89 g/mol
LogP5.98
Rot. Bonds3

About 5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione

5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione (PubChem CID 2222671) has the molecular formula C28H15ClN2O4 and a molecular weight of 478.89 g/mol. Its IUPAC name is 5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione
PubChem CID2222671
Molecular FormulaC28H15ClN2O4
Molecular Weight478.89 g/mol
Exact Mass478.07
IUPAC Name5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4cc(Cl)ccc4c(=O)o3)cc2C(=O)N1c1ccccc1-c1ccccc1
InChIInChI=1S/C28H15ClN2O4/c29-18-11-13-21-23(15-18)30-25(35-28(21)34)17-10-12-20-22(14-17)27(33)31(26(20)32)24-9-5-4-8-19(24)16-6-2-1-3-7-16/h1-15H
InChIKeyQDFVSMCZRIGQHU-UHFFFAOYSA-N
XLogP5.98
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.89
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione (CID 2222671) is 5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione is O=C1c2ccc(-c3nc4cc(Cl)ccc4c(=O)o3)cc2C(=O)N1c1ccccc1-c1ccccc1.
What is the InChIKey of 5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione?
The InChIKey is QDFVSMCZRIGQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15ClN2O4/c29-18-11-13-21-23(15-18)30-25(35-28(21)34)17-10-12-20-22(14-17)27(33)31(26(20)32)24-9-5-4-8-19(24)16-6-2-1-3-7-16/h1-15H.
What are the key properties of 5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione?
5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione has a molecular weight of 478.89 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 2222671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).