ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

C23H21FN2O4 — CID 169390839

IUPACethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(COc2ccc(F)cc2)c1
InChIInChI=1S/C23H21FN2O4/c1-3-28-23(27)20-14(2)30-22(26)19(12-25)21(20)16-6-4-5-15(11-16)13-29-18-9-7-17(24)8-10-18/h4-11,21H,3,13,26H2,1-2H3
InChIKeyBAHWJOSSJCTSNO-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.05
Rot. Bonds6

About ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390839) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390839
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Nameethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(COc2ccc(F)cc2)c1
InChIInChI=1S/C23H21FN2O4/c1-3-28-23(27)20-14(2)30-22(26)19(12-25)21(20)16-6-4-5-15(11-16)13-29-18-9-7-17(24)8-10-18/h4-11,21H,3,13,26H2,1-2H3
InChIKeyBAHWJOSSJCTSNO-UHFFFAOYSA-N
XLogP4.05
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4267394
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-5-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391750
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4256930
ethyl 6-amino-5-cyano-2-methyl-4-(2-methyl-4-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 169390505
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-5-cyano-4-[3-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390911
ethyl 6-amino-5-cyano-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392856

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390839) is ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(COc2ccc(F)cc2)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is BAHWJOSSJCTSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-3-28-23(27)20-14(2)30-22(26)19(12-25)21(20)16-6-4-5-15(11-16)13-29-18-9-7-17(24)8-10-18/h4-11,21H,3,13,26H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).