ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate

C18H14FNO4 — CID 10381776

IUPACethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate
SMILESCCOC(=O)C(F)(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14FNO4/c1-2-24-17(23)18(19,12-8-4-3-5-9-12)20-15(21)13-10-6-7-11-14(13)16(20)22/h3-11H,2H2,1H3
InChIKeyFFOLHPGNLMJUJX-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.67
Rot. Bonds4

About ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate

ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate (PubChem CID 10381776) has the molecular formula C18H14FNO4 and a molecular weight of 327.31 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate
PubChem CID10381776
Molecular FormulaC18H14FNO4
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Nameethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate
SMILESCCOC(=O)C(F)(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14FNO4/c1-2-24-17(23)18(19,12-8-4-3-5-9-12)20-15(21)13-10-6-7-11-14(13)16(20)22/h3-11H,2H2,1H3
InChIKeyFFOLHPGNLMJUJX-UHFFFAOYSA-N
XLogP2.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-Phthaloyl-DL-phenylalanine
CID 227754
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
1H-Isoindole-1,3(2H)-dione, 2-(2-(acetyloxy)ethyl)-
CID 79597
(2R)-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)ethanoic acid
CID 5308032
Propyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 648307
Methyl 2-phthalimidoacetate
CID 277790
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
(1,3-Dioxoisoindol-2-yl)methyl 2-(2-fluorophenyl)acetate
CID 5022577
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7959031
2-(4-methylphenyl)-2-oxoethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate
CID 3143222
Ethyl phthalimidoacetate
CID 95202

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate?
The IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate (CID 10381776) is ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate.
What is the SMILES notation for ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate?
The canonical SMILES for ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate is CCOC(=O)C(F)(c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate?
The InChIKey is FFOLHPGNLMJUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4/c1-2-24-17(23)18(19,12-8-4-3-5-9-12)20-15(21)13-10-6-7-11-14(13)16(20)22/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate?
ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate has a molecular weight of 327.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate is sourced from PubChem (CID 10381776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).