ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate

C21H16Cl2N2O3 — CID 3121290

IUPACethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H16Cl2N2O3/c1-2-27-21(26)18-17(13-8-9-15(22)16(23)10-13)14(11-24)20(25)28-19(18)12-6-4-3-5-7-12/h3-10,17H,2,25H2,1H3
InChIKeyIPACQYXRULMJML-UHFFFAOYSA-N
MW415.28 g/mol
LogP4.78
Rot. Bonds4

About ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate (PubChem CID 3121290) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
PubChem CID3121290
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Nameethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H16Cl2N2O3/c1-2-27-21(26)18-17(13-8-9-15(22)16(23)10-13)14(11-24)20(25)28-19(18)12-6-4-3-5-7-12/h3-10,17H,2,25H2,1H3
InChIKeyIPACQYXRULMJML-UHFFFAOYSA-N
XLogP4.78
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1239535
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate
CID 998125
ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 40613875
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile
CID 3489453
ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 1035614
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 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate (CID 3121290) is ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate?
The InChIKey is IPACQYXRULMJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c1-2-27-21(26)18-17(13-8-9-15(22)16(23)10-13)14(11-24)20(25)28-19(18)12-6-4-3-5-7-12/h3-10,17H,2,25H2,1H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate has a molecular weight of 415.28 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3121290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).