2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid

C20H15BrFNO6 — CID 10027425

IUPAC2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
SMILESCOC(=O)C1(CC(=O)O)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C20H15BrFNO6/c1-29-19(28)20(9-16(24)25)14-5-3-2-4-13(14)17(26)23(18(20)27)10-11-6-7-12(21)8-15(11)22/h2-8H,9-10H2,1H3,(H,24,25)
InChIKeyHPDLIOXFWIOACY-UHFFFAOYSA-N
MW464.24 g/mol
LogP2.66
Rot. Bonds5

About 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid

2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid (PubChem CID 10027425) has the molecular formula C20H15BrFNO6 and a molecular weight of 464.24 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
PubChem CID10027425
Molecular FormulaC20H15BrFNO6
Molecular Weight464.24 g/mol
Exact Mass463.01
IUPAC Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
SMILESCOC(=O)C1(CC(=O)O)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C20H15BrFNO6/c1-29-19(28)20(9-16(24)25)14-5-3-2-4-13(14)17(26)23(18(20)27)10-11-6-7-12(21)8-15(11)22/h2-8H,9-10H2,1H3,(H,24,25)
InChIKeyHPDLIOXFWIOACY-UHFFFAOYSA-N
XLogP2.66
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid with MolForge

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Launch Full Analysis

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-[2-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-1,3-dioxo-4H-isoquinolin-4-yl]acetic acid
CID 10093809
Methyl 4-[2-[amino(methyl)amino]-2-oxoethyl]-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate
CID 9983106
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 10025345
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-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
CID 10091769
2-[2-[(4-Bromo-2-fluorophenyl)methyl]-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
CID 10254652
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]-4-(cyanomethyl)-1,3-dioxoisoquinoline-4-carboxylate
CID 10321276
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
CID 10346582

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid (CID 10027425) is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid is COC(=O)C1(CC(=O)O)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
The InChIKey is HPDLIOXFWIOACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFNO6/c1-29-19(28)20(9-16(24)25)14-5-3-2-4-13(14)17(26)23(18(20)27)10-11-6-7-12(21)8-15(11)22/h2-8H,9-10H2,1H3,(H,24,25).
What are the key properties of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid has a molecular weight of 464.24 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid is sourced from PubChem (CID 10027425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).