ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate

C21H19ClFNO4 — CID 68956400

IUPACethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1/C=C1\C(=O)Nc2cc(F)ccc21
InChIInChI=1S/C21H19ClFNO4/c1-4-27-20(26)21(2,3)28-18-8-5-13(22)9-12(18)10-16-15-7-6-14(23)11-17(15)24-19(16)25/h5-11H,4H2,1-3H3,(H,24,25)/b16-10-
InChIKeyKCYZPNZAWOWXMX-YBEGLDIGSA-N
MW403.84 g/mol
LogP4.69
Rot. Bonds5

About ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate (PubChem CID 68956400) has the molecular formula C21H19ClFNO4 and a molecular weight of 403.84 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate
PubChem CID68956400
Molecular FormulaC21H19ClFNO4
Molecular Weight403.84 g/mol
Exact Mass403.10
IUPAC Nameethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1/C=C1\C(=O)Nc2cc(F)ccc21
InChIInChI=1S/C21H19ClFNO4/c1-4-27-20(26)21(2,3)28-18-8-5-13(22)9-12(18)10-16-15-7-6-14(23)11-17(15)24-19(16)25/h5-11H,4H2,1-3H3,(H,24,25)/b16-10-
InChIKeyKCYZPNZAWOWXMX-YBEGLDIGSA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate (CID 68956400) is ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1/C=C1\C(=O)Nc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate?
The InChIKey is KCYZPNZAWOWXMX-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H19ClFNO4/c1-4-27-20(26)21(2,3)28-18-8-5-13(22)9-12(18)10-16-15-7-6-14(23)11-17(15)24-19(16)25/h5-11H,4H2,1-3H3,(H,24,25)/b16-10-.
What are the key properties of ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate has a molecular weight of 403.84 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 68956400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).