dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H21NO6 — CID 168631565

IUPACdimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3ccccc3)cc2)COC1
InChIInChI=1S/C21H21NO6/c1-25-20(23)18-13-27-14-22(19(18)21(24)26-2)16-8-10-17(11-9-16)28-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3
InChIKeyBSQJVFZIKZAWQV-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.66
Rot. Bonds6

About dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168631565) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168631565
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namedimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3ccccc3)cc2)COC1
InChIInChI=1S/C21H21NO6/c1-25-20(23)18-13-27-14-22(19(18)21(24)26-2)16-8-10-17(11-9-16)28-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3
InChIKeyBSQJVFZIKZAWQV-UHFFFAOYSA-N
XLogP2.66
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[4-(cyclopropylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634598
dimethyl 3-(2-nitro-4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633860
dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635114
dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633228
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-(3-benzyl-4-oxoquinazolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633062
dimethyl 3-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633423
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-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633456
dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632435
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168631565) is dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3ccccc3)cc2)COC1.
What is the InChIKey of dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is BSQJVFZIKZAWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-25-20(23)18-13-27-14-22(19(18)21(24)26-2)16-8-10-17(11-9-16)28-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3.
What are the key properties of dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-phenylmethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168631565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).