ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate

C23H20Cl2N2O4 — CID 169392811

IUPACethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(Cl)cc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C23H20Cl2N2O4/c1-3-29-23(28)19-13(2)31-22(27)16(11-26)20(19)21-17(24)9-15(10-18(21)25)30-12-14-7-5-4-6-8-14/h4-10,20H,3,12,27H2,1-2H3
InChIKeyUEEFUECZSSZRQK-UHFFFAOYSA-N
MW459.33 g/mol
LogP5.22
Rot. Bonds6

About ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392811) has the molecular formula C23H20Cl2N2O4 and a molecular weight of 459.33 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392811
Molecular FormulaC23H20Cl2N2O4
Molecular Weight459.33 g/mol
Exact Mass458.08
IUPAC Nameethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(Cl)cc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C23H20Cl2N2O4/c1-3-29-23(28)19-13(2)31-22(27)16(11-26)20(19)21-17(24)9-15(10-18(21)25)30-12-14-7-5-4-6-8-14/h4-10,20H,3,12,27H2,1-2H3
InChIKeyUEEFUECZSSZRQK-UHFFFAOYSA-N
XLogP5.22
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-5-cyano-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392856
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
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-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390997
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358
ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390839
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 169392811) is ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(Cl)cc(OCc2ccccc2)cc1Cl.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is UEEFUECZSSZRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4/c1-3-29-23(28)19-13(2)31-22(27)16(11-26)20(19)21-17(24)9-15(10-18(21)25)30-12-14-7-5-4-6-8-14/h4-10,20H,3,12,27H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 459.33 g/mol, XLogP of 5.22, 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-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).