ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate

C28H23FN2O5S — CID 5207480

IUPACethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(OCc3ccccc3F)c(OC)c2)c(C#N)c1C
InChIInChI=1S/C28H23FN2O5S/c1-4-35-28(33)27-17(2)21(15-31)26(37-27)13-23(32)20(14-30)11-18-9-10-24(25(12-18)34-3)36-16-19-7-5-6-8-22(19)29/h5-12H,4,13,16H2,1-3H3
InChIKeyWPLMYDVXEFTOEO-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.55
Rot. Bonds10

About ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate (PubChem CID 5207480) has the molecular formula C28H23FN2O5S and a molecular weight of 518.57 g/mol. Its IUPAC name is ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
PubChem CID5207480
Molecular FormulaC28H23FN2O5S
Molecular Weight518.57 g/mol
Exact Mass518.13
IUPAC Nameethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(OCc3ccccc3F)c(OC)c2)c(C#N)c1C
InChIInChI=1S/C28H23FN2O5S/c1-4-35-28(33)27-17(2)21(15-31)26(37-27)13-23(32)20(14-30)11-18-9-10-24(25(12-18)34-3)36-16-19-7-5-6-8-22(19)29/h5-12H,4,13,16H2,1-3H3
InChIKeyWPLMYDVXEFTOEO-UHFFFAOYSA-N
XLogP5.55
TPSA109.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyano-5-[3-cyano-4-(4-hydroxy-3,5-diiodophenyl)-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 4989145
diethyl 5-[(Z)-4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 124551544
diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 4008176
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide
CID 2240847
diethyl 5-[3-cyano-4-(3-hydroxyphenyl)-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3926092
ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 4575796
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126244952
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 17278171
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 170910296
(E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 44807292
ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate
CID 4315025
(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide
CID 171616672

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate (CID 5207480) is ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(CC(=O)C(C#N)=Cc2ccc(OCc3ccccc3F)c(OC)c2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?
The InChIKey is WPLMYDVXEFTOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O5S/c1-4-35-28(33)27-17(2)21(15-31)26(37-27)13-23(32)20(14-30)11-18-9-10-24(25(12-18)34-3)36-16-19-7-5-6-8-22(19)29/h5-12H,4,13,16H2,1-3H3.
What are the key properties of ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 5207480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).