2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid

C18H12BrClFNO4 — CID 10455942

IUPAC2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C18H12BrClFNO4/c19-10-2-1-9(15(21)5-10)8-22-17(25)13-6-11(20)3-4-12(13)14(18(22)26)7-16(23)24/h1-6,14H,7-8H2,(H,23,24)
InChIKeyAPPWQZVIWAQIHA-UHFFFAOYSA-N
MW440.65 g/mol
LogP3.98
Rot. Bonds4

About 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid

2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid (PubChem CID 10455942) has the molecular formula C18H12BrClFNO4 and a molecular weight of 440.65 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
PubChem CID10455942
Molecular FormulaC18H12BrClFNO4
Molecular Weight440.65 g/mol
Exact Mass438.96
IUPAC Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C18H12BrClFNO4/c19-10-2-1-9(15(21)5-10)8-22-17(25)13-6-11(20)3-4-12(13)14(18(22)26)7-16(23)24/h1-6,14H,7-8H2,(H,23,24)
InChIKeyAPPWQZVIWAQIHA-UHFFFAOYSA-N
XLogP3.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid with MolForge

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Related Compounds

[2-(4-Bromo-2-fluoro-benzyl)-6-fluoro-1,3-dioxo-1,2,3,4-tetrahydro-isoquinolin-4-yl]-acetic acid
CID 10342270
2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
CID 9978640
2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetic acid
CID 9993142
2-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
CID 14935353
2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
CID 10093809
2-[2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
CID 10433390
2-[2-[(3,4-Dichlorophenyl)methyl]-4-methyl-1,3-dioxoisoquinolin-4-yl]acetic acid
CID 14935354
Methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate
CID 10051591
Methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-1,3-dioxoisoquinoline-4-carboxylate
CID 10074608
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 10321051
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 10433391
2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione
CID 14850287

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid (CID 10455942) is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid?
The InChIKey is APPWQZVIWAQIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClFNO4/c19-10-2-1-9(15(21)5-10)8-22-17(25)13-6-11(20)3-4-12(13)14(18(22)26)7-16(23)24/h1-6,14H,7-8H2,(H,23,24).
What are the key properties of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid?
2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid has a molecular weight of 440.65 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 10455942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).