dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate

C23H18N2O5 — CID 162401402

IUPACdimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N=C(c2cccc3ccccc23)N=C(c2ccccc2)O1
InChIInChI=1S/C23H18N2O5/c1-28-21(26)23(22(27)29-2)25-19(24-20(30-23)16-10-4-3-5-11-16)18-14-8-12-15-9-6-7-13-17(15)18/h3-14H,1-2H3
InChIKeyGBWZQBAQRGGTRT-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.11
Rot. Bonds4

About dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate

dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate (PubChem CID 162401402) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate
PubChem CID162401402
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Namedimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N=C(c2cccc3ccccc23)N=C(c2ccccc2)O1
InChIInChI=1S/C23H18N2O5/c1-28-21(26)23(22(27)29-2)25-19(24-20(30-23)16-10-4-3-5-11-16)18-14-8-12-15-9-6-7-13-17(15)18/h3-14H,1-2H3
InChIKeyGBWZQBAQRGGTRT-UHFFFAOYSA-N
XLogP3.11
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate?
The IUPAC name of dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate (CID 162401402) is dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate?
The canonical SMILES for dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)N=C(c2cccc3ccccc23)N=C(c2ccccc2)O1.
What is the InChIKey of dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate?
The InChIKey is GBWZQBAQRGGTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-28-21(26)23(22(27)29-2)25-19(24-20(30-23)16-10-4-3-5-11-16)18-14-8-12-15-9-6-7-13-17(15)18/h3-14H,1-2H3.
What are the key properties of dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate?
dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate has a molecular weight of 402.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-naphthalen-1-yl-6-phenyl-1,3,5-oxadiazine-2,2-dicarboxylate is sourced from PubChem (CID 162401402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).