ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate

C19H18ClFN2O5 — CID 2865372

IUPACethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C(c2c(F)cccc2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C19H18ClFN2O5/c1-3-26-14(24)8-13-17(19(25)27-4-2)15(10(9-22)18(23)28-13)16-11(20)6-5-7-12(16)21/h5-7,15H,3-4,8,23H2,1-2H3
InChIKeyNNKVPRJJOUOENM-UHFFFAOYSA-N
MW408.81 g/mol
LogP3.06
Rot. Bonds6

About ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate

ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate (PubChem CID 2865372) has the molecular formula C19H18ClFN2O5 and a molecular weight of 408.81 g/mol. Its IUPAC name is ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
PubChem CID2865372
Molecular FormulaC19H18ClFN2O5
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Nameethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C(c2c(F)cccc2Cl)C(C#N)=C(N)O1
InChIInChI=1S/C19H18ClFN2O5/c1-3-26-14(24)8-13-17(19(25)27-4-2)15(10(9-22)18(23)28-13)16-11(20)6-5-7-12(16)21/h5-7,15H,3-4,8,23H2,1-2H3
InChIKeyNNKVPRJJOUOENM-UHFFFAOYSA-N
XLogP3.06
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate
CID 3241774
[2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide
CID 169392911
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313
ethyl (4R)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-thiophen-3-yl-4H-pyran-3-carboxylate
CID 1089616
ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 51688507
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
ethyl 6-amino-5-cyano-4-(2,6-difluoro-3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392984
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate (CID 2865372) is ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate is CCOC(=O)CC1=C(C(=O)OCC)C(c2c(F)cccc2Cl)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The InChIKey is NNKVPRJJOUOENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O5/c1-3-26-14(24)8-13-17(19(25)27-4-2)15(10(9-22)18(23)28-13)16-11(20)6-5-7-12(16)21/h5-7,15H,3-4,8,23H2,1-2H3.
What are the key properties of ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate has a molecular weight of 408.81 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 2865372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).