ethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate

C20H20FNO2 — CID 141093090

IUPACethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\c2cc(C)c(C)cc2CN1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO2/c1-4-24-20(23)11-19-18-10-14(3)13(2)9-15(18)12-22(19)17-7-5-16(21)6-8-17/h5-11H,4,12H2,1-3H3/b19-11+
InChIKeyAAGKKVGFJMUIQQ-YBFXNURJSA-N
MW325.38 g/mol
LogP4.37
Rot. Bonds3

About ethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate

ethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate (PubChem CID 141093090) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is ethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate
PubChem CID141093090
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Nameethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\c2cc(C)c(C)cc2CN1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO2/c1-4-24-20(23)11-19-18-10-14(3)13(2)9-15(18)12-22(19)17-7-5-16(21)6-8-17/h5-11H,4,12H2,1-3H3/b19-11+
InChIKeyAAGKKVGFJMUIQQ-YBFXNURJSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate (CID 141093090) is ethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate is CCOC(=O)/C=C1\c2cc(C)c(C)cc2CN1c1ccc(F)cc1.
What is the InChIKey of ethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate?
The InChIKey is AAGKKVGFJMUIQQ-YBFXNURJSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-4-24-20(23)11-19-18-10-14(3)13(2)9-15(18)12-22(19)17-7-5-16(21)6-8-17/h5-11H,4,12H2,1-3H3/b19-11+.
What are the key properties of ethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate?
ethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate has a molecular weight of 325.38 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[2-(4-fluorophenyl)-5,6-dimethyl-3H-isoindol-1-ylidene]acetate is sourced from PubChem (CID 141093090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).