methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate

C18H16FNO3 — CID 3714372

IUPACmethyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)CC(c1ccccc1F)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H16FNO3/c1-23-17(21)10-16(14-8-4-5-9-15(14)19)20-11-12-6-2-3-7-13(12)18(20)22/h2-9,16H,10-11H2,1H3
InChIKeyQQFNXMOJGVQQOZ-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.09
Rot. Bonds4

About methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate

methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 3714372) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID3714372
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Namemethyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)CC(c1ccccc1F)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H16FNO3/c1-23-17(21)10-16(14-8-4-5-9-15(14)19)20-11-12-6-2-3-7-13(12)18(20)22/h2-9,16H,10-11H2,1H3
InChIKeyQQFNXMOJGVQQOZ-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate (CID 3714372) is methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate is COC(=O)CC(c1ccccc1F)N1Cc2ccccc2C1=O.
What is the InChIKey of methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is QQFNXMOJGVQQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-23-17(21)10-16(14-8-4-5-9-15(14)19)20-11-12-6-2-3-7-13(12)18(20)22/h2-9,16H,10-11H2,1H3.
What are the key properties of methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate?
methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate has a molecular weight of 313.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 3714372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).