2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate

C18H10Cl2NO4- — CID 9367773

IUPAC2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C\c2c(Cl)cccc2Cl)c2ccccc2C1=O
InChIInChI=1S/C18H11Cl2NO4/c19-14-6-3-7-15(20)13(14)8-12-10-4-1-2-5-11(10)17(24)21(18(12)25)9-16(22)23/h1-8H,9H2,(H,22,23)/p-1/b12-8-
InChIKeyKXSQJFDKSRMTDY-WQLSENKSSA-M
MW375.19 g/mol
LogP2.27
Rot. Bonds3

About 2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate

2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate (PubChem CID 9367773) has the molecular formula C18H10Cl2NO4- and a molecular weight of 375.19 g/mol. Its IUPAC name is 2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate.

Molecular Properties

Compound Name2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
PubChem CID9367773
Molecular FormulaC18H10Cl2NO4-
Molecular Weight375.19 g/mol
Exact Mass374.00
IUPAC Name2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C\c2c(Cl)cccc2Cl)c2ccccc2C1=O
InChIInChI=1S/C18H11Cl2NO4/c19-14-6-3-7-15(20)13(14)8-12-10-4-1-2-5-11(10)17(24)21(18(12)25)9-16(22)23/h1-8H,9H2,(H,22,23)/p-1/b12-8-
InChIKeyKXSQJFDKSRMTDY-WQLSENKSSA-M
XLogP2.27
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9368148
2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367660
2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367634
2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367852
2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
CID 9367828
2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid
CID 117031849
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate
CID 8538518
3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate
CID 9041575
2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367943
2-[2-(2,6-dichlorophenyl)ethyl]isoindole-1,3-dione
CID 126721012
2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367732

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The IUPAC name of 2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate (CID 9367773) is 2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate.
What is the SMILES notation for 2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The canonical SMILES for 2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate is O=C([O-])CN1C(=O)/C(=C\c2c(Cl)cccc2Cl)c2ccccc2C1=O.
What is the InChIKey of 2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The InChIKey is KXSQJFDKSRMTDY-WQLSENKSSA-M. The full InChI is InChI=1S/C18H11Cl2NO4/c19-14-6-3-7-15(20)13(14)8-12-10-4-1-2-5-11(10)17(24)21(18(12)25)9-16(22)23/h1-8H,9H2,(H,22,23)/p-1/b12-8-.
What are the key properties of 2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate has a molecular weight of 375.19 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate is sourced from PubChem (CID 9367773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).