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

C18H11Cl2NO4 — CID 9367660

IUPAC2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)c2ccccc2C1=O
InChIInChI=1S/C18H11Cl2NO4/c19-14-6-5-10(8-15(14)20)7-13-11-3-1-2-4-12(11)17(24)21(18(13)25)9-16(22)23/h1-8H,9H2,(H,22,23)/b13-7-
InChIKeyDQCHMDPUQIQCOS-QPEQYQDCSA-N
MW376.20 g/mol
LogP3.60
Rot. Bonds3

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

2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (PubChem CID 9367660) has the molecular formula C18H11Cl2NO4 and a molecular weight of 376.20 g/mol. Its IUPAC name is 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
PubChem CID9367660
Molecular FormulaC18H11Cl2NO4
Molecular Weight376.20 g/mol
Exact Mass375.01
IUPAC Name2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)c2ccccc2C1=O
InChIInChI=1S/C18H11Cl2NO4/c19-14-6-5-10(8-15(14)20)7-13-11-3-1-2-4-12(11)17(24)21(18(13)25)9-16(22)23/h1-8H,9H2,(H,22,23)/b13-7-
InChIKeyDQCHMDPUQIQCOS-QPEQYQDCSA-N
XLogP3.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 53.60
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
3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7503879
benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate
CID 54308760
10-[(3,4-dichlorophenyl)methylidene]anthracen-9-one
CID 5059220
2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9368093
2-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367900
2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367773
3-[(4Z)-4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 9041682
2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid
CID 117031849
2-[(4Z)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9368148
2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367852
2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367972

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (CID 9367660) is 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)c2ccccc2C1=O.
What is the InChIKey of 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The InChIKey is DQCHMDPUQIQCOS-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H11Cl2NO4/c19-14-6-5-10(8-15(14)20)7-13-11-3-1-2-4-12(11)17(24)21(18(13)25)9-16(22)23/h1-8H,9H2,(H,22,23)/b13-7-.
What are the key properties of 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid has a molecular weight of 376.20 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 9367660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).