ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate

C24H18FNO3 — CID 25058244

IUPACethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C2\c3ccccc3C(=O)N2c2ccccc2)cc1F
InChIInChI=1S/C24H18FNO3/c1-2-29-24(28)20-13-12-16(14-21(20)25)15-22-18-10-6-7-11-19(18)23(27)26(22)17-8-4-3-5-9-17/h3-15H,2H2,1H3/b22-15+
InChIKeyLYMRBXFLYWDKKR-PXLXIMEGSA-N
MW387.41 g/mol
LogP5.16
Rot. Bonds4

About ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate

ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate (PubChem CID 25058244) has the molecular formula C24H18FNO3 and a molecular weight of 387.41 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate
PubChem CID25058244
Molecular FormulaC24H18FNO3
Molecular Weight387.41 g/mol
Exact Mass387.13
IUPAC Nameethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C2\c3ccccc3C(=O)N2c2ccccc2)cc1F
InChIInChI=1S/C24H18FNO3/c1-2-29-24(28)20-13-12-16(14-21(20)25)15-22-18-10-6-7-11-19(18)23(27)26(22)17-8-4-3-5-9-17/h3-15H,2H2,1H3/b22-15+
InChIKeyLYMRBXFLYWDKKR-PXLXIMEGSA-N
XLogP5.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate?
The IUPAC name of ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate (CID 25058244) is ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate?
The canonical SMILES for ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate is CCOC(=O)c1ccc(/C=C2\c3ccccc3C(=O)N2c2ccccc2)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate?
The InChIKey is LYMRBXFLYWDKKR-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H18FNO3/c1-2-29-24(28)20-13-12-16(14-21(20)25)15-22-18-10-6-7-11-19(18)23(27)26(22)17-8-4-3-5-9-17/h3-15H,2H2,1H3/b22-15+.
What are the key properties of ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate?
ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate has a molecular weight of 387.41 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate is sourced from PubChem (CID 25058244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).