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

C22H20N2O6 — CID 168632278

IUPACdimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc4ccccc4o3)cc2C)COC1
InChIInChI=1S/C22H20N2O6/c1-13-10-14(20-23-16-6-4-5-7-18(16)30-20)8-9-17(13)24-12-29-11-15(21(25)27-2)19(24)22(26)28-3/h4-10H,11-12H2,1-3H3
InChIKeyJJEZICJFHGMEMW-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.20
Rot. Bonds4

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

dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632278) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632278
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namedimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc4ccccc4o3)cc2C)COC1
InChIInChI=1S/C22H20N2O6/c1-13-10-14(20-23-16-6-4-5-7-18(16)30-20)8-9-17(13)24-12-29-11-15(21(25)27-2)19(24)22(26)28-3/h4-10H,11-12H2,1-3H3
InChIKeyJJEZICJFHGMEMW-UHFFFAOYSA-N
XLogP3.20
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
dimethyl 3-[3-(5-amino-1,3-benzoxazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634726
dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633036
dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate
CID 168648105
dimethyl 3-(2,3-dihydro-1H-inden-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631901
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-bromobenzoic acid
CID 168636087
dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600799
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
dimethyl 3-(4-bromonaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631546
dimethyl 3-(2-methylbenzotriazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632314
dimethyl 3-(1-methyl-2-phenylbenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634761
dimethyl 3-[5-(hydroxymethyl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631878

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632278) is dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc4ccccc4o3)cc2C)COC1.
What is the InChIKey of dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is JJEZICJFHGMEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-13-10-14(20-23-16-6-4-5-7-18(16)30-20)8-9-17(13)24-12-29-11-15(21(25)27-2)19(24)22(26)28-3/h4-10H,11-12H2,1-3H3.
What are the key properties of dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 408.41 g/mol, XLogP of 3.20, 4 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-benzoxazol-2-yl)-2-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).