5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid

C19H16FNO5 — CID 170313231

IUPAC5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid
SMILESCOc1ccc(CN2C(=O)c3cc(F)ccc3C2(CC=O)C(=O)O)cc1
InChIInChI=1S/C19H16FNO5/c1-26-14-5-2-12(3-6-14)11-21-17(23)15-10-13(20)4-7-16(15)19(21,8-9-22)18(24)25/h2-7,9-10H,8,11H2,1H3,(H,24,25)
InChIKeyKCBIQXGDGZDEOR-UHFFFAOYSA-N
MW357.34 g/mol
LogP2.36
Rot. Bonds6

About 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid

5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid (PubChem CID 170313231) has the molecular formula C19H16FNO5 and a molecular weight of 357.34 g/mol. Its IUPAC name is 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid
PubChem CID170313231
Molecular FormulaC19H16FNO5
Molecular Weight357.34 g/mol
Exact Mass357.10
IUPAC Name5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid
SMILESCOc1ccc(CN2C(=O)c3cc(F)ccc3C2(CC=O)C(=O)O)cc1
InChIInChI=1S/C19H16FNO5/c1-26-14-5-2-12(3-6-14)11-21-17(23)15-10-13(20)4-7-16(15)19(21,8-9-22)18(24)25/h2-7,9-10H,8,11H2,1H3,(H,24,25)
InChIKeyKCBIQXGDGZDEOR-UHFFFAOYSA-N
XLogP2.36
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 167507095
methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
CID 175867995
methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate
CID 167507097
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
CID 169003710
5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
CID 172803387
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one
CID 168908254
tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate
CID 155573898
(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440874
dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate
CID 102473907
2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid
CID 174188826
tert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane
CID 142847057

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid?
The IUPAC name of 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid (CID 170313231) is 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid?
The canonical SMILES for 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid is COc1ccc(CN2C(=O)c3cc(F)ccc3C2(CC=O)C(=O)O)cc1.
What is the InChIKey of 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid?
The InChIKey is KCBIQXGDGZDEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO5/c1-26-14-5-2-12(3-6-14)11-21-17(23)15-10-13(20)4-7-16(15)19(21,8-9-22)18(24)25/h2-7,9-10H,8,11H2,1H3,(H,24,25).
What are the key properties of 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid?
5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid has a molecular weight of 357.34 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid is sourced from PubChem (CID 170313231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).