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

C18H13BrFNO4 — CID 10250752

IUPAC2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2C(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C18H13BrFNO4/c19-11-6-5-10(15(20)8-11)7-14-12-3-1-2-4-13(12)17(24)21(18(14)25)9-16(22)23/h1-6,8,14H,7,9H2,(H,22,23)
InChIKeyPYOFRPKDNYUHRW-UHFFFAOYSA-N
MW406.21 g/mol
LogP2.98
Rot. Bonds4

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

2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid (PubChem CID 10250752) has the molecular formula C18H13BrFNO4 and a molecular weight of 406.21 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid
PubChem CID10250752
Molecular FormulaC18H13BrFNO4
Molecular Weight406.21 g/mol
Exact Mass405.00
IUPAC Name2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2C(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C18H13BrFNO4/c19-11-6-5-10(15(20)8-11)7-14-12-3-1-2-4-13(12)17(24)21(18(14)25)9-16(22)23/h1-6,8,14H,7,9H2,(H,22,23)
InChIKeyPYOFRPKDNYUHRW-UHFFFAOYSA-N
XLogP2.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid (CID 10250752) is 2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid is O=C(O)CN1C(=O)c2ccccc2C(Cc2ccc(Br)cc2F)C1=O.
What is the InChIKey of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid?
The InChIKey is PYOFRPKDNYUHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFNO4/c19-11-6-5-10(15(20)8-11)7-14-12-3-1-2-4-13(12)17(24)21(18(14)25)9-16(22)23/h1-6,8,14H,7,9H2,(H,22,23).
What are the key properties of 2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid?
2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid has a molecular weight of 406.21 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 10250752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).