2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione

C22H16N2O3 — CID 132556559

IUPAC2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2c(c1)CN(c1ccccc1)CO2
InChIInChI=1S/C22H16N2O3/c25-21-18-8-4-5-9-19(18)22(26)24(21)17-10-11-20-15(12-17)13-23(14-27-20)16-6-2-1-3-7-16/h1-12H,13-14H2
InChIKeyJMYDBRLCCMUBSR-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.84
Rot. Bonds2

About 2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione

2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione (PubChem CID 132556559) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione
PubChem CID132556559
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2c(c1)CN(c1ccccc1)CO2
InChIInChI=1S/C22H16N2O3/c25-21-18-8-4-5-9-19(18)22(26)24(21)17-10-11-20-15(12-17)13-23(14-27-20)16-6-2-1-3-7-16/h1-12H,13-14H2
InChIKeyJMYDBRLCCMUBSR-UHFFFAOYSA-N
XLogP3.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[3-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
CID 132528503
6-ethenyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 132523463
3-phenyl-6-propyl-2,4-dihydro-1,3-benzoxazine
CID 144612402
3-methylidene-1-[3-[4-[3-[4-[6-(3-methylidene-2,5-dioxopyrrolidin-1-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]pyrrolidine-2,5-dione
CID 170389627
3,3-bis(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-benzofuran-1-one;3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine
CID 157414438
6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 86011389
6-[(3-methylphenyl)methyl]-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 143809181
5-[4-[2-[4-[2-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
CID 164805811
2-(9H-fluoren-2-yl)isoindole-1,3-dione
CID 1331291
6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 58526204
6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 167110484
2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid
CID 170039394

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione (CID 132556559) is 2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc2c(c1)CN(c1ccccc1)CO2.
What is the InChIKey of 2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione?
The InChIKey is JMYDBRLCCMUBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3/c25-21-18-8-4-5-9-19(18)22(26)24(21)17-10-11-20-15(12-17)13-23(14-27-20)16-6-2-1-3-7-16/h1-12H,13-14H2.
What are the key properties of 2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione?
2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione has a molecular weight of 356.38 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione is sourced from PubChem (CID 132556559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).