ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate

C22H28N2O4 — CID 169390724

IUPACethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCCCCOc1ccc(C)cc1C1C(C#N)=C(N)OC(C)=C1C(=O)OCC
InChIInChI=1S/C22H28N2O4/c1-5-7-8-11-27-18-10-9-14(3)12-16(18)20-17(13-23)21(24)28-15(4)19(20)22(25)26-6-2/h9-10,12,20H,5-8,11,24H2,1-4H3
InChIKeyVNAAZUHIFLGZMB-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.21
Rot. Bonds8

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

ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate (PubChem CID 169390724) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate
PubChem CID169390724
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCCCCOc1ccc(C)cc1C1C(C#N)=C(N)OC(C)=C1C(=O)OCC
InChIInChI=1S/C22H28N2O4/c1-5-7-8-11-27-18-10-9-14(3)12-16(18)20-17(13-23)21(24)28-15(4)19(20)22(25)26-6-2/h9-10,12,20H,5-8,11,24H2,1-4H3
InChIKeyVNAAZUHIFLGZMB-UHFFFAOYSA-N
XLogP4.21
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
CID 169390401
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390955
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(hexoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390950
ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391456
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390695
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid
CID 169390451
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate (CID 169390724) is ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate is CCCCCOc1ccc(C)cc1C1C(C#N)=C(N)OC(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate?
The InChIKey is VNAAZUHIFLGZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-7-8-11-27-18-10-9-14(3)12-16(18)20-17(13-23)21(24)28-15(4)19(20)22(25)26-6-2/h9-10,12,20H,5-8,11,24H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 4.21, 8 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-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).