dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate

C29H23ClN2O5 — CID 132509270

IUPACdimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@](C#N)(c2ccccc2)OC(/C=C/c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C29H23ClN2O5/c1-35-27(33)25-26(28(34)36-2)32(23-16-14-22(30)15-17-23)24(18-13-20-9-5-3-6-10-20)37-29(25,19-31)21-11-7-4-8-12-21/h3-18,24H,1-2H3/b18-13+/t24?,29-/m1/s1
InChIKeyHWRSQWSYRZNAKW-PTLKNKAESA-N
MW514.97 g/mol
LogP5.24
Rot. Bonds6

About dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate

dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate (PubChem CID 132509270) has the molecular formula C29H23ClN2O5 and a molecular weight of 514.97 g/mol. Its IUPAC name is dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate
PubChem CID132509270
Molecular FormulaC29H23ClN2O5
Molecular Weight514.97 g/mol
Exact Mass514.13
IUPAC Namedimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@](C#N)(c2ccccc2)OC(/C=C/c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C29H23ClN2O5/c1-35-27(33)25-26(28(34)36-2)32(23-16-14-22(30)15-17-23)24(18-13-20-9-5-3-6-10-20)37-29(25,19-31)21-11-7-4-8-12-21/h3-18,24H,1-2H3/b18-13+/t24?,29-/m1/s1
InChIKeyHWRSQWSYRZNAKW-PTLKNKAESA-N
XLogP5.24
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

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
dimethyl (2S,4R)-1'-benzyl-1-(4-bromophenyl)-2-[(E)-2-(3-chlorophenyl)ethenyl]-3,3-dicyano-2'-oxospiro[2H-pyridine-4,3'-indole]-5,6-dicarboxylate
CID 139200906
dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 135004289
dimethyl 6-methyl-2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 102490360
methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate
CID 158572071
dimethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 102490353
dimethyl 1-(4-bromophenyl)-6-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-2H-pyrimidine-4,5-dicarboxylate
CID 102336850
trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile
CID 46203818
methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 146010493
methyl (2E)-2-[3-(4-chlorophenyl)-5-oxo-2-[(E)-2-phenylethenyl]-1-(1,3-thiazol-2-yl)imidazolidin-4-ylidene]acetate
CID 132584877
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate
CID 139658789

Frequently Asked Questions

What is the IUPAC name of dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate (CID 132509270) is dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@](C#N)(c2ccccc2)OC(/C=C/c2ccccc2)N1c1ccc(Cl)cc1.
What is the InChIKey of dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is HWRSQWSYRZNAKW-PTLKNKAESA-N. The full InChI is InChI=1S/C29H23ClN2O5/c1-35-27(33)25-26(28(34)36-2)32(23-16-14-22(30)15-17-23)24(18-13-20-9-5-3-6-10-20)37-29(25,19-31)21-11-7-4-8-12-21/h3-18,24H,1-2H3/b18-13+/t24?,29-/m1/s1.
What are the key properties of dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate?
dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 514.97 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 132509270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).