methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate

C24H22Cl2N2O5 — CID 1036497

IUPACmethyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOc1cccc([C@@H]2C(C#N)=C(N)OC(C)=C2C(=O)OC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H22Cl2N2O5/c1-4-31-19-7-5-6-16(22(19)32-12-14-8-9-15(25)10-18(14)26)21-17(11-27)23(28)33-13(2)20(21)24(29)30-3/h5-10,21H,4,12,28H2,1-3H3/t21-/m1/s1
InChIKeyYSJAWVKTRFAYSR-OAQYLSRUSA-N
MW489.36 g/mol
LogP5.23
Rot. Bonds7

About methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate

methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 1036497) has the molecular formula C24H22Cl2N2O5 and a molecular weight of 489.36 g/mol. Its IUPAC name is methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID1036497
Molecular FormulaC24H22Cl2N2O5
Molecular Weight489.36 g/mol
Exact Mass488.09
IUPAC Namemethyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOc1cccc([C@@H]2C(C#N)=C(N)OC(C)=C2C(=O)OC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H22Cl2N2O5/c1-4-31-19-7-5-6-16(22(19)32-12-14-8-9-15(25)10-18(14)26)21-17(11-27)23(28)33-13(2)20(21)24(29)30-3/h5-10,21H,4,12,28H2,1-3H3/t21-/m1/s1
InChIKeyYSJAWVKTRFAYSR-OAQYLSRUSA-N
XLogP5.23
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4308090
methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 1036495
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1289733
ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390997
ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390940
ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 997031
methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 92848298
(4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138721
methyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 7332615
ethyl 6-amino-4-[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3543266

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate (CID 1036497) is methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate is CCOc1cccc([C@@H]2C(C#N)=C(N)OC(C)=C2C(=O)OC)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is YSJAWVKTRFAYSR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22Cl2N2O5/c1-4-31-19-7-5-6-16(22(19)32-12-14-8-9-15(25)10-18(14)26)21-17(11-27)23(28)33-13(2)20(21)24(29)30-3/h5-10,21H,4,12,28H2,1-3H3/t21-/m1/s1.
What are the key properties of methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 489.36 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1036497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).