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

C20H22F2N2O4 — CID 169390695

IUPACethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc(F)c1F
InChIInChI=1S/C20H22F2N2O4/c1-4-6-7-27-15-9-12(8-14(21)18(15)22)17-13(10-23)19(24)28-11(3)16(17)20(25)26-5-2/h8-9,17H,4-7,24H2,1-3H3
InChIKeyXRZCDPPHABRPKE-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.79
Rot. Bonds7

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

ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390695) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390695
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Nameethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCCCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc(F)c1F
InChIInChI=1S/C20H22F2N2O4/c1-4-6-7-27-15-9-12(8-14(21)18(15)22)17-13(10-23)19(24)28-11(3)16(17)20(25)26-5-2/h8-9,17H,4-7,24H2,1-3H3
InChIKeyXRZCDPPHABRPKE-UHFFFAOYSA-N
XLogP3.79
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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 (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
CID 169390401
ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate
CID 169390724
ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
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-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392842
ethyl 6-amino-5-cyano-4-(3-ethynyl-5-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392445
ethyl 6-amino-5-cyano-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390419
ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3917986
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-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169390695) is ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCCCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc(F)c1F.
What is the InChIKey of ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is XRZCDPPHABRPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-4-6-7-27-15-9-12(8-14(21)18(15)22)17-13(10-23)19(24)28-11(3)16(17)20(25)26-5-2/h8-9,17H,4-7,24H2,1-3H3.
What are the key properties of ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 392.40 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).