2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid

C16H12FNO3 — CID 4912862

IUPAC2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C16H12FNO3/c17-12-6-4-10(5-7-12)8-18-9-11-2-1-3-13(16(20)21)14(11)15(18)19/h1-7H,8-9H2,(H,20,21)
InChIKeyUYJYMHDTRFEHIV-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.68
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid

2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid (PubChem CID 4912862) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid
PubChem CID4912862
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C16H12FNO3/c17-12-6-4-10(5-7-12)8-18-9-11-2-1-3-13(16(20)21)14(11)15(18)19/h1-7H,8-9H2,(H,20,21)
InChIKeyUYJYMHDTRFEHIV-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid (CID 4912862) is 2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid is O=C(O)c1cccc2c1C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid?
The InChIKey is UYJYMHDTRFEHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-12-6-4-10(5-7-12)8-18-9-11-2-1-3-13(16(20)21)14(11)15(18)19/h1-7H,8-9H2,(H,20,21).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid?
2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid has a molecular weight of 285.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 4912862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).