3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

C17H14FNO3 — CID 3565876

IUPAC3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccccc1F)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H14FNO3/c18-14-8-4-3-7-13(14)15(9-16(20)21)19-10-11-5-1-2-6-12(11)17(19)22/h1-8,15H,9-10H2,(H,20,21)
InChIKeyWNQHDKVVLDTCQY-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.00
Rot. Bonds4

About 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 3565876) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID3565876
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccccc1F)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H14FNO3/c18-14-8-4-3-7-13(14)15(9-16(20)21)19-10-11-5-1-2-6-12(11)17(19)22/h1-8,15H,9-10H2,(H,20,21)
InChIKeyWNQHDKVVLDTCQY-UHFFFAOYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 3565876) is 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)CC(c1ccccc1F)N1Cc2ccccc2C1=O.
What is the InChIKey of 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is WNQHDKVVLDTCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c18-14-8-4-3-7-13(14)15(9-16(20)21)19-10-11-5-1-2-6-12(11)17(19)22/h1-8,15H,9-10H2,(H,20,21).
What are the key properties of 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 299.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 3565876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).