methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate

C19H16FNO4 — CID 102201806

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate
SMILESCOC(=O)C(CC(F)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16FNO4/c1-25-19(24)16(11-15(20)12-7-3-2-4-8-12)21-17(22)13-9-5-6-10-14(13)18(21)23/h2-10,15-16H,11H2,1H3
InChIKeySILXNVRVTFUMES-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.93
Rot. Bonds5

About methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate

methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate (PubChem CID 102201806) has the molecular formula C19H16FNO4 and a molecular weight of 341.34 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate
PubChem CID102201806
Molecular FormulaC19H16FNO4
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate
SMILESCOC(=O)C(CC(F)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16FNO4/c1-25-19(24)16(11-15(20)12-7-3-2-4-8-12)21-17(22)13-9-5-6-10-14(13)18(21)23/h2-10,15-16H,11H2,1H3
InChIKeySILXNVRVTFUMES-UHFFFAOYSA-N
XLogP2.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Phthalimidopropionic acid
CID 86884
N-Phthaloyl-DL-phenylalanine
CID 227754
alpha-Phthalimidopropiophenone
CID 519663
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoic acid
CID 138417
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
2-Phthalimidobutyrolactone
CID 2783926
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
Pht-Ala-OH
CID 720644
(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 5309580
N-Phthaloyl-DL-glutamic anhydride
CID 92193
1H-Isoindole-1,3(2H)-dione, 2-(2-(acetyloxy)ethyl)-
CID 79597
Diethyl phthalimidomalonate
CID 79760

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate (CID 102201806) is methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate is COC(=O)C(CC(F)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate?
The InChIKey is SILXNVRVTFUMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4/c1-25-19(24)16(11-15(20)12-7-3-2-4-8-12)21-17(22)13-9-5-6-10-14(13)18(21)23/h2-10,15-16H,11H2,1H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate?
methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate has a molecular weight of 341.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate is sourced from PubChem (CID 102201806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).