dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C29H27NO5 — CID 135004289

IUPACdimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C)c2)[C@@H](/C=C/c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C29H27NO5/c1-20-11-10-16-23(19-20)30-24(18-17-21-12-6-4-7-13-21)35-27(22-14-8-5-9-15-22)25(28(31)33-2)26(30)29(32)34-3/h4-19,24,27H,1-3H3/b18-17+/t24-,27+/m1/s1
InChIKeyQWIZDTZADKJNKS-AFDQNNBUSA-N
MW469.54 g/mol
LogP5.21
Rot. Bonds6

About dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 135004289) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID135004289
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Namedimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C)c2)[C@@H](/C=C/c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C29H27NO5/c1-20-11-10-16-23(19-20)30-24(18-17-21-12-6-4-7-13-21)35-27(22-14-8-5-9-15-22)25(28(31)33-2)26(30)29(32)34-3/h4-19,24,27H,1-3H3/b18-17+/t24-,27+/m1/s1
InChIKeyQWIZDTZADKJNKS-AFDQNNBUSA-N
XLogP5.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione
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CID 102398830
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CID 102081598
dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate
CID 139200908
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
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dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate
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dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate
CID 102336850
dimethyl (2R,10aR)-2-[4-(trifluoromethyl)phenyl]-2,10a-dihydro-[1,3]oxazino[2,3-b][1,3]benzothiazole-3,4-dicarboxylate
CID 16731646
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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 135004289) is dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(C)c2)[C@@H](/C=C/c2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is QWIZDTZADKJNKS-AFDQNNBUSA-N. The full InChI is InChI=1S/C29H27NO5/c1-20-11-10-16-23(19-20)30-24(18-17-21-12-6-4-7-13-21)35-27(22-14-8-5-9-15-22)25(28(31)33-2)26(30)29(32)34-3/h4-19,24,27H,1-3H3/b18-17+/t24-,27+/m1/s1.
What are the key properties of dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 469.54 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 135004289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).