ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate

C20H14ClFN2O3 — CID 10317890

IUPACethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=C1/c2ccccc2C(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H14ClFN2O3/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/h3-9H,2,11H2,1H3/b18-14-
InChIKeyAYAPRPFGWDMXRY-JXAWBTAJSA-N
MW384.79 g/mol
LogP3.93
Rot. Bonds4

About ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate

ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate (PubChem CID 10317890) has the molecular formula C20H14ClFN2O3 and a molecular weight of 384.79 g/mol. Its IUPAC name is ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate
PubChem CID10317890
Molecular FormulaC20H14ClFN2O3
Molecular Weight384.79 g/mol
Exact Mass384.07
IUPAC Nameethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=C1/c2ccccc2C(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H14ClFN2O3/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/h3-9H,2,11H2,1H3/b18-14-
InChIKeyAYAPRPFGWDMXRY-JXAWBTAJSA-N
XLogP3.93
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate?
The IUPAC name of ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate (CID 10317890) is ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate.
What is the SMILES notation for ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate?
The canonical SMILES for ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate is CCOC(=O)/C(C#N)=C1/c2ccccc2C(=O)N1Cc1c(F)cccc1Cl.
What is the InChIKey of ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate?
The InChIKey is AYAPRPFGWDMXRY-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H14ClFN2O3/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/h3-9H,2,11H2,1H3/b18-14-.
What are the key properties of ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate?
ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate has a molecular weight of 384.79 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-3-oxoisoindol-1-ylidene]-2-cyanoacetate is sourced from PubChem (CID 10317890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).