dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C23H20N2O7 — CID 168633228

IUPACdimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)COC1
InChIInChI=1S/C23H20N2O7/c1-30-22(28)18-12-32-13-25(19(18)23(29)31-2)15-9-7-14(8-10-15)11-24-20(26)16-5-3-4-6-17(16)21(24)27/h3-10H,11-13H2,1-2H3
InChIKeyJPKXJOUFSQQBSG-UHFFFAOYSA-N
MW436.42 g/mol
LogP1.88
Rot. Bonds5

About dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633228) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633228
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Namedimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)COC1
InChIInChI=1S/C23H20N2O7/c1-30-22(28)18-12-32-13-25(19(18)23(29)31-2)15-9-7-14(8-10-15)11-24-20(26)16-5-3-4-6-17(16)21(24)27/h3-10H,11-13H2,1-2H3
InChIKeyJPKXJOUFSQQBSG-UHFFFAOYSA-N
XLogP1.88
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631565
dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634440
dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633804
dimethyl 3-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633423
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632800
dimethyl 3-[4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600791
dimethyl 3-(3-benzyl-4-oxoquinazolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633062
dimethyl 3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634160
dimethyl 3-[4-(1H-indol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635297
dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632100
dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635132

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633228) is dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is JPKXJOUFSQQBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7/c1-30-22(28)18-12-32-13-25(19(18)23(29)31-2)15-9-7-14(8-10-15)11-24-20(26)16-5-3-4-6-17(16)21(24)27/h3-10H,11-13H2,1-2H3.
What are the key properties of dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 436.42 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).