2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione

C23H13ClN2O4 — CID 1025911

IUPAC2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H13ClN2O4/c24-15-8-5-13(6-9-15)12-26-21(27)16-10-7-14(11-18(16)22(26)28)20-25-19-4-2-1-3-17(19)23(29)30-20/h1-11H,12H2
InChIKeyBVMHVOUIOJCDJM-UHFFFAOYSA-N
MW416.82 g/mol
LogP4.30
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione

2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (PubChem CID 1025911) has the molecular formula C23H13ClN2O4 and a molecular weight of 416.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
PubChem CID1025911
Molecular FormulaC23H13ClN2O4
Molecular Weight416.82 g/mol
Exact Mass416.06
IUPAC Name2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H13ClN2O4/c24-15-8-5-13(6-9-15)12-26-21(27)16-10-7-14(11-18(16)22(26)28)20-25-19-4-2-1-3-17(19)23(29)30-20/h1-11H,12H2
InChIKeyBVMHVOUIOJCDJM-UHFFFAOYSA-N
XLogP4.30
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(3-Methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1025927
4-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]benzoic acid
CID 1119100
2-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]ethyl acetate
CID 1343004
2-Ethyl-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 4224323
3-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]propanoic acid
CID 1025998
1,3-dioxo-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-5-isoindolinecarboxylic acid
CID 1043258
2-Cyclohexyl-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindole-1,3(2H)-dione
CID 626257
5-(6-Bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione
CID 1260103
3-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]benzonitrile
CID 1903368
5-(4-oxo-4H-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]-1H-isoindole-1,3(2H)-dione
CID 1025934
5-(6-chloro-4-oxo-4H-3,1-benzoxazin-2-yl)-2-methyl-1H-isoindole-1,3(2H)-dione
CID 752143
2-isobutyl-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindole-1,3(2H)-dione
CID 869608

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (CID 1025911) is 2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The InChIKey is BVMHVOUIOJCDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN2O4/c24-15-8-5-13(6-9-15)12-26-21(27)16-10-7-14(11-18(16)22(26)28)20-25-19-4-2-1-3-17(19)23(29)30-20/h1-11H,12H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione has a molecular weight of 416.82 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 1025911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).