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Dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C23H22N2O6 — CID 168633287

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACdimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)c3oc(-c4ccccc4C)nc3c2)COC1
InChIInChI=1S/C23H22N2O6/c1-13-7-5-6-8-16(13)21-24-18-10-15(9-14(2)20(18)31-21)25-12-30-11-17(22(26)28-3)19(25)23(27)29-4/h5-10H,11-12H2,1-4H3
InChIKeyHPQVZCLXLFEGEK-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.51
Rot. Bonds4

About Dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

Dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633287) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound NameDimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633287
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Namedimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)c3oc(-c4ccccc4C)nc3c2)COC1
InChIInChI=1S/C23H22N2O6/c1-13-7-5-6-8-16(13)21-24-18-10-15(9-14(2)20(18)31-21)25-12-30-11-17(22(26)28-3)19(25)23(27)29-4/h5-10H,11-12H2,1-4H3
InChIKeyHPQVZCLXLFEGEK-UHFFFAOYSA-N
XLogP3.51
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of Dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633287) is dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for Dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for Dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C)c3oc(-c4ccccc4C)nc3c2)COC1.
What is the InChIKey of Dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is HPQVZCLXLFEGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-13-7-5-6-8-16(13)21-24-18-10-15(9-14(2)20(18)31-21)25-12-30-11-17(22(26)28-3)19(25)23(27)29-4/h5-10H,11-12H2,1-4H3.
What are the key properties of Dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
Dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 422.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 3-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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