methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate

C16H14N2O4 — CID 12883098

IUPACmethyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate
SMILESCOC(=O)C1(C#N)CC(c2ccccc2)OC(OC)=C1C#N
InChIInChI=1S/C16H14N2O4/c1-20-14-12(9-17)16(10-18,15(19)21-2)8-13(22-14)11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3
InChIKeyOBESLDGYQICJMB-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.21
Rot. Bonds3

About methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate

methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate (PubChem CID 12883098) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate
PubChem CID12883098
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Namemethyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate
SMILESCOC(=O)C1(C#N)CC(c2ccccc2)OC(OC)=C1C#N
InChIInChI=1S/C16H14N2O4/c1-20-14-12(9-17)16(10-18,15(19)21-2)8-13(22-14)11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3
InChIKeyOBESLDGYQICJMB-UHFFFAOYSA-N
XLogP2.21
TPSA92.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate
CID 11222265
methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate
CID 166439618
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214
dimethyl (2R,5R)-2-ethyl-5-phenyloxolane-3,3-dicarboxylate
CID 101377661
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 24795943
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 13480326
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate?
The IUPAC name of methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate (CID 12883098) is methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate.
What is the SMILES notation for methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate?
The canonical SMILES for methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate is COC(=O)C1(C#N)CC(c2ccccc2)OC(OC)=C1C#N.
What is the InChIKey of methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate?
The InChIKey is OBESLDGYQICJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-20-14-12(9-17)16(10-18,15(19)21-2)8-13(22-14)11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3.
What are the key properties of methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate?
methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate is sourced from PubChem (CID 12883098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).