methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate

C24H23BrFNO6 — CID 10346582

IUPACmethyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(=O)OC(C)(C)C)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C24H23BrFNO6/c1-23(2,3)33-19(28)12-24(22(31)32-4)17-8-6-5-7-16(17)20(29)27(21(24)30)13-14-9-10-15(25)11-18(14)26/h5-11H,12-13H2,1-4H3
InChIKeyBRSSFJZXYKOLKP-UHFFFAOYSA-N
MW520.35 g/mol
LogP3.91
Rot. Bonds5

About methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate

methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate (PubChem CID 10346582) has the molecular formula C24H23BrFNO6 and a molecular weight of 520.35 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
PubChem CID10346582
Molecular FormulaC24H23BrFNO6
Molecular Weight520.35 g/mol
Exact Mass519.07
IUPAC Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(=O)OC(C)(C)C)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C24H23BrFNO6/c1-23(2,3)33-19(28)12-24(22(31)32-4)17-8-6-5-7-16(17)20(29)27(21(24)30)13-14-9-10-15(25)11-18(14)26/h5-11H,12-13H2,1-4H3
InChIKeyBRSSFJZXYKOLKP-UHFFFAOYSA-N
XLogP3.91
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate (CID 10346582) is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate is COC(=O)C1(CC(=O)OC(C)(C)C)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
The InChIKey is BRSSFJZXYKOLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFNO6/c1-23(2,3)33-19(28)12-24(22(31)32-4)17-8-6-5-7-16(17)20(29)27(21(24)30)13-14-9-10-15(25)11-18(14)26/h5-11H,12-13H2,1-4H3.
What are the key properties of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate has a molecular weight of 520.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 10346582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).