2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate

C19H12F2NO5- — CID 9367634

IUPAC2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C\c2ccccc2OC(F)F)c2ccccc2C1=O
InChIInChI=1S/C19H13F2NO5/c20-19(21)27-15-8-4-1-5-11(15)9-14-12-6-2-3-7-13(12)17(25)22(18(14)26)10-16(23)24/h1-9,19H,10H2,(H,23,24)/p-1/b14-9-
InChIKeySOUWMBHJJJKXFB-ZROIWOOFSA-M
MW372.30 g/mol
LogP1.56
Rot. Bonds5

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

2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate (PubChem CID 9367634) has the molecular formula C19H12F2NO5- and a molecular weight of 372.30 g/mol. Its IUPAC name is 2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate.

Molecular Properties

Compound Name2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
PubChem CID9367634
Molecular FormulaC19H12F2NO5-
Molecular Weight372.30 g/mol
Exact Mass372.07
IUPAC Name2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C\c2ccccc2OC(F)F)c2ccccc2C1=O
InChIInChI=1S/C19H13F2NO5/c20-19(21)27-15-8-4-1-5-11(15)9-14-12-6-2-3-7-13(12)17(25)22(18(14)26)10-16(23)24/h1-9,19H,10H2,(H,23,24)/p-1/b14-9-
InChIKeySOUWMBHJJJKXFB-ZROIWOOFSA-M
XLogP1.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367732
2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367773
2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367852
3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7503864
2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367943
2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9368016
(3Z)-3-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-1-methylindol-2-one
CID 7972081
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-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367972
2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
CID 9367828
(2-fluorophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8764408
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2457319

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The IUPAC name of 2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate (CID 9367634) is 2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate.
What is the SMILES notation for 2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The canonical SMILES for 2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate is O=C([O-])CN1C(=O)/C(=C\c2ccccc2OC(F)F)c2ccccc2C1=O.
What is the InChIKey of 2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
The InChIKey is SOUWMBHJJJKXFB-ZROIWOOFSA-M. The full InChI is InChI=1S/C19H13F2NO5/c20-19(21)27-15-8-4-1-5-11(15)9-14-12-6-2-3-7-13(12)17(25)22(18(14)26)10-16(23)24/h1-9,19H,10H2,(H,23,24)/p-1/b14-9-.
What are the key properties of 2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate?
2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate has a molecular weight of 372.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate is sourced from PubChem (CID 9367634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).