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

C21H17BrFNO6 — CID 15135751

IUPAC2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
SMILESCCOC(=O)C1(CC(=O)O)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C21H17BrFNO6/c1-2-30-20(29)21(10-17(25)26)15-6-4-3-5-14(15)18(27)24(19(21)28)11-12-7-8-13(22)9-16(12)23/h3-9H,2,10-11H2,1H3,(H,25,26)
InChIKeyHDOCKQMXUJKCMB-UHFFFAOYSA-N
MW478.27 g/mol
LogP3.05
Rot. Bonds6

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

2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid (PubChem CID 15135751) has the molecular formula C21H17BrFNO6 and a molecular weight of 478.27 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
PubChem CID15135751
Molecular FormulaC21H17BrFNO6
Molecular Weight478.27 g/mol
Exact Mass477.02
IUPAC Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
SMILESCCOC(=O)C1(CC(=O)O)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C21H17BrFNO6/c1-2-30-20(29)21(10-17(25)26)15-6-4-3-5-14(15)18(27)24(19(21)28)11-12-7-8-13(22)9-16(12)23/h3-9H,2,10-11H2,1H3,(H,25,26)
InChIKeyHDOCKQMXUJKCMB-UHFFFAOYSA-N
XLogP3.05
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.27
LogP ≤ 53.05
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid (CID 15135751) is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid is CCOC(=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-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
The InChIKey is HDOCKQMXUJKCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFNO6/c1-2-30-20(29)21(10-17(25)26)15-6-4-3-5-14(15)18(27)24(19(21)28)11-12-7-8-13(22)9-16(12)23/h3-9H,2,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
2-[2-[(4-bromo-2-fluorophenyl)methyl]-4-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid has a molecular weight of 478.27 g/mol, XLogP of 3.05, 6 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-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid is sourced from PubChem (CID 15135751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).