6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid

C17H14FNO4 — CID 123730104

IUPAC6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid
SMILESCOc1ccc(Cn2cc3cc(C(=O)O)c(F)cc3c2O)cc1
InChIInChI=1S/C17H14FNO4/c1-23-12-4-2-10(3-5-12)8-19-9-11-6-14(17(21)22)15(18)7-13(11)16(19)20/h2-7,9,20H,8H2,1H3,(H,21,22)
InChIKeyFHJRQIKVVGZYBA-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.24
Rot. Bonds4

About 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid

6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid (PubChem CID 123730104) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid
PubChem CID123730104
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid
SMILESCOc1ccc(Cn2cc3cc(C(=O)O)c(F)cc3c2O)cc1
InChIInChI=1S/C17H14FNO4/c1-23-12-4-2-10(3-5-12)8-19-9-11-6-14(17(21)22)15(18)7-13(11)16(19)20/h2-7,9,20H,8H2,1H3,(H,21,22)
InChIKeyFHJRQIKVVGZYBA-UHFFFAOYSA-N
XLogP3.24
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid?
The IUPAC name of 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid (CID 123730104) is 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid?
The canonical SMILES for 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid is COc1ccc(Cn2cc3cc(C(=O)O)c(F)cc3c2O)cc1.
What is the InChIKey of 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid?
The InChIKey is FHJRQIKVVGZYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4/c1-23-12-4-2-10(3-5-12)8-19-9-11-6-14(17(21)22)15(18)7-13(11)16(19)20/h2-7,9,20H,8H2,1H3,(H,21,22).
What are the key properties of 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid?
6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid has a molecular weight of 315.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 123730104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).