methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate

C29H23NO3 — CID 10622666

IUPACmethyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(/C(C)=C/c2ccccc2)OC(c2ccccc2)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H23NO3/c1-20(18-21-12-6-3-7-13-21)27-26(29(31)32-2)25(22-14-8-4-9-15-22)24(19-30)28(33-27)23-16-10-5-11-17-23/h3-18,25H,1-2H3/b20-18+
InChIKeyLKSJJKUMAVEEBY-CZIZESTLSA-N
MW433.51 g/mol
LogP6.27
Rot. Bonds5

About methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate

methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate (PubChem CID 10622666) has the molecular formula C29H23NO3 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate
PubChem CID10622666
Molecular FormulaC29H23NO3
Molecular Weight433.51 g/mol
Exact Mass433.17
IUPAC Namemethyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(/C(C)=C/c2ccccc2)OC(c2ccccc2)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H23NO3/c1-20(18-21-12-6-3-7-13-21)27-26(29(31)32-2)25(22-14-8-4-9-15-22)24(19-30)28(33-27)23-16-10-5-11-17-23/h3-18,25H,1-2H3/b20-18+
InChIKeyLKSJJKUMAVEEBY-CZIZESTLSA-N
XLogP6.27
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate
CID 12858633
methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate
CID 45490378
(4R)-2-amino-5-benzoyl-4,6-diphenyl-4H-pyran-3-carbonitrile
CID 2140571
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
CID 1473111
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643329
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 168644816

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate?
The IUPAC name of methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate (CID 10622666) is methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate is COC(=O)C1=C(/C(C)=C/c2ccccc2)OC(c2ccccc2)=C(C#N)C1c1ccccc1.
What is the InChIKey of methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate?
The InChIKey is LKSJJKUMAVEEBY-CZIZESTLSA-N. The full InChI is InChI=1S/C29H23NO3/c1-20(18-21-12-6-3-7-13-21)27-26(29(31)32-2)25(22-14-8-4-9-15-22)24(19-30)28(33-27)23-16-10-5-11-17-23/h3-18,25H,1-2H3/b20-18+.
What are the key properties of methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate?
methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 10622666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).