6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid

C24H16BrClFNO4 — CID 176518615

IUPAC6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid
SMILESCOc1ccc(CN2C(=C=O)c3cc(Br)cc(C(=O)O)c3C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C24H16BrClFNO4/c1-32-16-5-2-13(3-6-16)11-28-21(12-29)18-8-14(25)9-19(24(30)31)22(18)23(28)17-10-15(27)4-7-20(17)26/h2-10,23H,11H2,1H3,(H,30,31)
InChIKeyWGRWKUXVTBRUOK-UHFFFAOYSA-N
MW516.75 g/mol
LogP5.73
Rot. Bonds5

About 6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid

6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid (PubChem CID 176518615) has the molecular formula C24H16BrClFNO4 and a molecular weight of 516.75 g/mol. Its IUPAC name is 6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid
PubChem CID176518615
Molecular FormulaC24H16BrClFNO4
Molecular Weight516.75 g/mol
Exact Mass514.99
IUPAC Name6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid
SMILESCOc1ccc(CN2C(=C=O)c3cc(Br)cc(C(=O)O)c3C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C24H16BrClFNO4/c1-32-16-5-2-13(3-6-16)11-28-21(12-29)18-8-14(25)9-19(24(30)31)22(18)23(28)17-10-15(27)4-7-20(17)26/h2-10,23H,11H2,1H3,(H,30,31)
InChIKeyWGRWKUXVTBRUOK-UHFFFAOYSA-N
XLogP5.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.75
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid
CID 171545159
N-[3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(oxomethylidene)-3H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176518616
9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione
CID 168908262
6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione
CID 176899978
4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 175905127
2-(2-chloro-5-methoxyphenyl)-5-fluorobenzoic acid
CID 53227485
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
CID 169003710
N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750441
5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one
CID 129071724
N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171545149
5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 102616221
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108694303

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid?
The IUPAC name of 6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid (CID 176518615) is 6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid.
What is the SMILES notation for 6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid?
The canonical SMILES for 6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid is COc1ccc(CN2C(=C=O)c3cc(Br)cc(C(=O)O)c3C2c2cc(F)ccc2Cl)cc1.
What is the InChIKey of 6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid?
The InChIKey is WGRWKUXVTBRUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClFNO4/c1-32-16-5-2-13(3-6-16)11-28-21(12-29)18-8-14(25)9-19(24(30)31)22(18)23(28)17-10-15(27)4-7-20(17)26/h2-10,23H,11H2,1H3,(H,30,31).
What are the key properties of 6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid?
6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid has a molecular weight of 516.75 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid is sourced from PubChem (CID 176518615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).