3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid

C22H14FNO4 — CID 22311034

IUPAC3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)c(F)c2)c1
InChIInChI=1S/C22H14FNO4/c23-19-11-14(13-4-3-5-15(10-13)22(27)28)8-9-16(19)12-24-20(25)17-6-1-2-7-18(17)21(24)26/h1-11H,12H2,(H,27,28)
InChIKeyUAOINLKWAXTRHY-UHFFFAOYSA-N
MW375.36 g/mol
LogP3.99
Rot. Bonds4

About 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid

3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid (PubChem CID 22311034) has the molecular formula C22H14FNO4 and a molecular weight of 375.36 g/mol. Its IUPAC name is 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid
PubChem CID22311034
Molecular FormulaC22H14FNO4
Molecular Weight375.36 g/mol
Exact Mass375.09
IUPAC Name3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)c(F)c2)c1
InChIInChI=1S/C22H14FNO4/c23-19-11-14(13-4-3-5-15(10-13)22(27)28)8-9-16(19)12-24-20(25)17-6-1-2-7-18(17)21(24)26/h1-11H,12H2,(H,27,28)
InChIKeyUAOINLKWAXTRHY-UHFFFAOYSA-N
XLogP3.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
4-carboxy-N-(5-carboxypentyl)phthalimide
CID 1726561
2-((1R)-1-carboxy-2-naphthalen-1-ylethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 16752640
4-carboxy-N-(carboxymethyl)phthalimide
CID 676833
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
2-Ethyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 707457
4-({[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}methyl)benzoic acid
CID 698975
2'-(2-Fluoro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431342
(1,3-Dioxoisoindol-2-yl)methyl 2-(2-fluorophenyl)acetate
CID 5022577
3-Benzyl-2-cyclohexyl-3-hydroxy-1-isoindolinone
CID 2955856
4-{[2-(2-hydroxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}benzoic acid
CID 831001

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid?
The IUPAC name of 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid (CID 22311034) is 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid?
The canonical SMILES for 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(CN3C(=O)c4ccccc4C3=O)c(F)c2)c1.
What is the InChIKey of 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid?
The InChIKey is UAOINLKWAXTRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FNO4/c23-19-11-14(13-4-3-5-15(10-13)22(27)28)8-9-16(19)12-24-20(25)17-6-1-2-7-18(17)21(24)26/h1-11H,12H2,(H,27,28).
What are the key properties of 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid?
3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid has a molecular weight of 375.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 22311034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).