(E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile

C20H16ClFN2O3 — CID 10045723

IUPAC(E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile
SMILESCCO/C(O)=C(/C#N)C1c2ccccc2C(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H16ClFN2O3/c1-2-27-20(26)14(10-23)18-12-6-3-4-7-13(12)19(25)24(18)11-15-16(21)8-5-9-17(15)22/h3-9,18,26H,2,11H2,1H3/b20-14-
InChIKeyDIZNCSYGMIVTOP-ZHZULCJRSA-N
MW386.81 g/mol
LogP4.51
Rot. Bonds5

About (E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile

(E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile (PubChem CID 10045723) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is (E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile
PubChem CID10045723
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name(E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile
SMILESCCO/C(O)=C(/C#N)C1c2ccccc2C(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H16ClFN2O3/c1-2-27-20(26)14(10-23)18-12-6-3-4-7-13(12)19(25)24(18)11-15-16(21)8-5-9-17(15)22/h3-9,18,26H,2,11H2,1H3/b20-14-
InChIKeyDIZNCSYGMIVTOP-ZHZULCJRSA-N
XLogP4.51
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-N-methylpropanamide
CID 18079973
4-[(4-chloro-6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]benzonitrile
CID 57949726
2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile
CID 57949773
2-[(1S)-1-(4-chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile
CID 67251786
2-[1-(4-Chlorophenyl)ethyl]-6-fluoro-1,3-dioxoisoindole-4-carbonitrile
CID 67251788
3-[7-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile
CID 67482367
3-[4-chloro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanenitrile
CID 67482763
2-[1-(2-Chloro-6-fluorophenyl)ethyl]isoindole-1,3-dione
CID 70790375
N-[(2-chloro-6-fluorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 4820594
2-[2-[(2-Chloro-6-fluorophenyl)methyl-methylamino]ethyl]isoindole-1,3-dione
CID 8452473
(E)-3-ethoxy-2-(6-fluoro-2-methyl-3-oxo-1H-isoindol-1-yl)-3-hydroxyprop-2-enenitrile
CID 10016274
ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate
CID 10317890

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile?
The IUPAC name of (E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile (CID 10045723) is (E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile is CCO/C(O)=C(/C#N)C1c2ccccc2C(=O)N1Cc1c(F)cccc1Cl.
What is the InChIKey of (E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile?
The InChIKey is DIZNCSYGMIVTOP-ZHZULCJRSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c1-2-27-20(26)14(10-23)18-12-6-3-4-7-13(12)19(25)24(18)11-15-16(21)8-5-9-17(15)22/h3-9,18,26H,2,11H2,1H3/b20-14-.
What are the key properties of (E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile?
(E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile has a molecular weight of 386.81 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 10045723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).