ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate

C23H20N2O4 — CID 12858633

IUPACethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(NC(C)=O)OC(c2ccccc2)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H20N2O4/c1-3-28-23(27)20-19(16-10-6-4-7-11-16)18(14-24)21(17-12-8-5-9-13-17)29-22(20)25-15(2)26/h4-13,19H,3H2,1-2H3,(H,25,26)
InChIKeyFXJMAVRQHLCSOI-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.65
Rot. Bonds5

About ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate

ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate (PubChem CID 12858633) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate
PubChem CID12858633
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Nameethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(NC(C)=O)OC(c2ccccc2)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H20N2O4/c1-3-28-23(27)20-19(16-10-6-4-7-11-16)18(14-24)21(17-12-8-5-9-13-17)29-22(20)25-15(2)26/h4-13,19H,3H2,1-2H3,(H,25,26)
InChIKeyFXJMAVRQHLCSOI-UHFFFAOYSA-N
XLogP3.65
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
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
methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate
CID 10622666
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
ethyl (4R)-5-cyano-2-methyl-4-phenyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7343900
ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1239535
ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 40613875
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4228358
ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3121290
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate (CID 12858633) is ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(NC(C)=O)OC(c2ccccc2)=C(C#N)C1c1ccccc1.
What is the InChIKey of ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate?
The InChIKey is FXJMAVRQHLCSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-3-28-23(27)20-19(16-10-6-4-7-11-16)18(14-24)21(17-12-8-5-9-13-17)29-22(20)25-15(2)26/h4-13,19H,3H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate?
ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 12858633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).