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

C17H14FNO4 — CID 123513242

IUPAC4-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid
SMILESCOc1ccc(Cn2cc3c(F)c(C(=O)O)ccc3c2O)cc1
InChIInChI=1S/C17H14FNO4/c1-23-11-4-2-10(3-5-11)8-19-9-14-12(16(19)20)6-7-13(15(14)18)17(21)22/h2-7,9,20H,8H2,1H3,(H,21,22)
InChIKeyUEZLEGPSMZHGLB-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.24
Rot. Bonds4

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

4-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid (PubChem CID 123513242) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid
PubChem CID123513242
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name4-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid
SMILESCOc1ccc(Cn2cc3c(F)c(C(=O)O)ccc3c2O)cc1
InChIInChI=1S/C17H14FNO4/c1-23-11-4-2-10(3-5-11)8-19-9-14-12(16(19)20)6-7-13(15(14)18)17(21)22/h2-7,9,20H,8H2,1H3,(H,21,22)
InChIKeyUEZLEGPSMZHGLB-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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Related Compounds

4-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid
CID 46179570
4-[1-(3-Fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
CID 46179654
N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135894110
3-[[6-[3-[(3-Methoxyphenyl)methyl-methyl-amino]phenyl]indol-1-yl]methyl]benzoic acid
CID 146000750
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid
CID 46179472
4-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid
CID 46179567
3-[[1-[(4-Methoxyphenyl)methyl]indol-6-yl]methyl]benzoic acid
CID 46882003
3-[[6-(3-Methoxyphenyl)indol-1-yl]methyl]benzoic acid
CID 53345498
US10752596, Example 141
CID 138532241
US10752596, Example 106
CID 138532317
US10752596, Example 130
CID 138532324
US10752596, Example 115
CID 138532405

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid?
The IUPAC name of 4-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid (CID 123513242) is 4-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid?
The canonical SMILES for 4-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid is COc1ccc(Cn2cc3c(F)c(C(=O)O)ccc3c2O)cc1.
What is the InChIKey of 4-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid?
The InChIKey is UEZLEGPSMZHGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4/c1-23-11-4-2-10(3-5-11)8-19-9-14-12(16(19)20)6-7-13(15(14)18)17(21)22/h2-7,9,20H,8H2,1H3,(H,21,22).
What are the key properties of 4-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid?
4-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 4-fluoro-1-hydroxy-2-[(4-methoxyphenyl)methyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 123513242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).