[2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C26H24FN3O4 — CID 43036881

IUPAC[2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OC(C(N)=O)c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C26H24FN3O4/c1-4-33-23-11-9-22(10-12-23)30-16(2)13-19(17(30)3)14-20(15-28)26(32)34-24(25(29)31)18-5-7-21(27)8-6-18/h5-14,24H,4H2,1-3H3,(H2,29,31)/b20-14+
InChIKeyZIQYNUPJPTYOFK-XSFVSMFZSA-N
MW461.49 g/mol
LogP4.31
Rot. Bonds8

About [2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 43036881) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is [2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID43036881
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name[2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OC(C(N)=O)c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C26H24FN3O4/c1-4-33-23-11-9-22(10-12-23)30-16(2)13-19(17(30)3)14-20(15-28)26(32)34-24(25(29)31)18-5-7-21(27)8-6-18/h5-14,24H,4H2,1-3H3,(H2,29,31)/b20-14+
InChIKeyZIQYNUPJPTYOFK-XSFVSMFZSA-N
XLogP4.31
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2488153
[(1S)-1-cyanoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225205
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 31047515
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 16509964
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 16510274
[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 26201730
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 16510256
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
4-[3-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3792339
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 126193426
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 55421207
2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3529519

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 43036881) is [2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is CCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OC(C(N)=O)c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of [2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is ZIQYNUPJPTYOFK-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-4-33-23-11-9-22(10-12-23)30-16(2)13-19(17(30)3)14-20(15-28)26(32)34-24(25(29)31)18-5-7-21(27)8-6-18/h5-14,24H,4H2,1-3H3,(H2,29,31)/b20-14+.
What are the key properties of [2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 461.49 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 43036881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).