2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid

C18H11BrFNO4 — CID 9367972

IUPAC2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2F)c2ccccc2C1=O
InChIInChI=1S/C18H11BrFNO4/c19-11-5-6-15(20)10(7-11)8-14-12-3-1-2-4-13(12)17(24)21(18(14)25)9-16(22)23/h1-8H,9H2,(H,22,23)/b14-8-
InChIKeyHRXUGYKECXKWNK-ZSOIEALJSA-N
MW404.19 g/mol
LogP3.20
Rot. Bonds3

About 2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid

2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (PubChem CID 9367972) has the molecular formula C18H11BrFNO4 and a molecular weight of 404.19 g/mol. Its IUPAC name is 2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
PubChem CID9367972
Molecular FormulaC18H11BrFNO4
Molecular Weight404.19 g/mol
Exact Mass402.99
IUPAC Name2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2F)c2ccccc2C1=O
InChIInChI=1S/C18H11BrFNO4/c19-11-5-6-15(20)10(7-11)8-14-12-3-1-2-4-13(12)17(24)21(18(14)25)9-16(22)23/h1-8H,9H2,(H,22,23)/b14-8-
InChIKeyHRXUGYKECXKWNK-ZSOIEALJSA-N
XLogP3.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.19
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
CID 9367828
2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367660
2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367732
2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365
2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9368016
5-[(5-bromo-2-fluorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90966212
2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367634
2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
CID 137320896
2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetic acid
CID 130161137
(3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126116448
(5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2289790
3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one
CID 78497428

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (CID 9367972) is 2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2F)c2ccccc2C1=O.
What is the InChIKey of 2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The InChIKey is HRXUGYKECXKWNK-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H11BrFNO4/c19-11-5-6-15(20)10(7-11)8-14-12-3-1-2-4-13(12)17(24)21(18(14)25)9-16(22)23/h1-8H,9H2,(H,22,23)/b14-8-.
What are the key properties of 2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid has a molecular weight of 404.19 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 9367972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).