ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate

C26H26N2O5 — CID 169391873

IUPACethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC=Cc2ccccc2)c(OC)c1
InChIInChI=1S/C26H26N2O5/c1-4-31-26(29)23-17(2)33-25(28)20(16-27)24(23)19-12-13-21(22(15-19)30-3)32-14-8-11-18-9-6-5-7-10-18/h5-13,15,24H,4,14,28H2,1-3H3
InChIKeyBHDVZRLQEVWOCJ-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.43
Rot. Bonds8

About ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391873) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391873
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Nameethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC=Cc2ccccc2)c(OC)c1
InChIInChI=1S/C26H26N2O5/c1-4-31-26(29)23-17(2)33-25(28)20(16-27)24(23)19-12-13-21(22(15-19)30-3)32-14-8-11-18-9-6-5-7-10-18/h5-13,15,24H,4,14,28H2,1-3H3
InChIKeyBHDVZRLQEVWOCJ-UHFFFAOYSA-N
XLogP4.43
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-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 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
ethyl (4S)-6-amino-5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 6966144
ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4256930
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498
ethyl 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 5191435
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3896605
ethyl 6-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391711
ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 3279269

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169391873) is ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC=Cc2ccccc2)c(OC)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is BHDVZRLQEVWOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-4-31-26(29)23-17(2)33-25(28)20(16-27)24(23)19-12-13-21(22(15-19)30-3)32-14-8-11-18-9-6-5-7-10-18/h5-13,15,24H,4,14,28H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).