2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid

C19H18FNO3 — CID 23084548

IUPAC2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid
SMILESCc1cc2c(cc1C)C(C(C)C(=O)O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C19H18FNO3/c1-10-8-15-16(9-11(10)2)18(22)21(17(15)12(3)19(23)24)14-6-4-13(20)5-7-14/h4-9,12,17H,1-3H3,(H,23,24)
InChIKeyQRULSTMJEHRMMV-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.86
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid

2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid (PubChem CID 23084548) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid
PubChem CID23084548
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid
SMILESCc1cc2c(cc1C)C(C(C)C(=O)O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C19H18FNO3/c1-10-8-15-16(9-11(10)2)18(22)21(17(15)12(3)19(23)24)14-6-4-13(20)5-7-14/h4-9,12,17H,1-3H3,(H,23,24)
InChIKeyQRULSTMJEHRMMV-UHFFFAOYSA-N
XLogP3.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid (CID 23084548) is 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid is Cc1cc2c(cc1C)C(C(C)C(=O)O)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid?
The InChIKey is QRULSTMJEHRMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-10-8-15-16(9-11(10)2)18(22)21(17(15)12(3)19(23)24)14-6-4-13(20)5-7-14/h4-9,12,17H,1-3H3,(H,23,24).
What are the key properties of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid?
2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid has a molecular weight of 327.36 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]propanoic acid is sourced from PubChem (CID 23084548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).