2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid

C21H24N2O8 — CID 169391620

IUPAC2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OC(C)C(=O)O)c(OC)c1
InChIInChI=1S/C21H24N2O8/c1-6-29-21(26)16-10(2)31-19(23)13(9-22)17(16)12-7-14(27-4)18(15(8-12)28-5)30-11(3)20(24)25/h7-8,11,17H,6,23H2,1-5H3,(H,24,25)
InChIKeyREWHLSKZWGMFLN-UHFFFAOYSA-N
MW432.43 g/mol
LogP2.20
Rot. Bonds8

About 2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid

2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid (PubChem CID 169391620) has the molecular formula C21H24N2O8 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid
PubChem CID169391620
Molecular FormulaC21H24N2O8
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OC(C)C(=O)O)c(OC)c1
InChIInChI=1S/C21H24N2O8/c1-6-29-21(26)16-10(2)31-19(23)13(9-22)17(16)12-7-14(27-4)18(15(8-12)28-5)30-11(3)20(24)25/h7-8,11,17H,6,23H2,1-5H3,(H,24,25)
InChIKeyREWHLSKZWGMFLN-UHFFFAOYSA-N
XLogP2.20
TPSA150.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid with MolForge

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Related Compounds

ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392072
ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391637
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl 6-amino-4-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4255021
ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
CID 42583824
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4261240
ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate
CID 169390975
ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426
ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3999321
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid?
The IUPAC name of 2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid (CID 169391620) is 2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid?
The canonical SMILES for 2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OC(C)C(=O)O)c(OC)c1.
What is the InChIKey of 2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid?
The InChIKey is REWHLSKZWGMFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8/c1-6-29-21(26)16-10(2)31-19(23)13(9-22)17(16)12-7-14(27-4)18(15(8-12)28-5)30-11(3)20(24)25/h7-8,11,17H,6,23H2,1-5H3,(H,24,25).
What are the key properties of 2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid?
2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid has a molecular weight of 432.43 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid is sourced from PubChem (CID 169391620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).