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

C20H15F2NO5 — CID 7503864

IUPAC3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)c2ccccc2C1=O
InChIInChI=1S/C20H15F2NO5/c21-20(22)28-13-7-5-12(6-8-13)11-16-14-3-1-2-4-15(14)18(26)23(19(16)27)10-9-17(24)25/h1-8,11,20H,9-10H2,(H,24,25)/b16-11-
InChIKeyUGSQUYMBVOXSRF-WJDWOHSUSA-N
MW387.34 g/mol
LogP3.29
Rot. Bonds6

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

3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid (PubChem CID 7503864) has the molecular formula C20H15F2NO5 and a molecular weight of 387.34 g/mol. Its IUPAC name is 3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
PubChem CID7503864
Molecular FormulaC20H15F2NO5
Molecular Weight387.34 g/mol
Exact Mass387.09
IUPAC Name3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)c2ccccc2C1=O
InChIInChI=1S/C20H15F2NO5/c21-20(22)28-13-7-5-12(6-8-13)11-16-14-3-1-2-4-15(14)18(26)23(19(16)27)10-9-17(24)25/h1-8,11,20H,9-10H2,(H,24,25)/b16-11-
InChIKeyUGSQUYMBVOXSRF-WJDWOHSUSA-N
XLogP3.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
CID 9367828
3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid
CID 3061003
3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate
CID 8538518
3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7503879
3-[(4Z)-4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 9041682
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367660
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2457319
2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367634
3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate
CID 9041575
3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid
CID 14462388

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid (CID 7503864) is 3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)c2ccccc2C1=O.
What is the InChIKey of 3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid?
The InChIKey is UGSQUYMBVOXSRF-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H15F2NO5/c21-20(22)28-13-7-5-12(6-8-13)11-16-14-3-1-2-4-15(14)18(26)23(19(16)27)10-9-17(24)25/h1-8,11,20H,9-10H2,(H,24,25)/b16-11-.
What are the key properties of 3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid?
3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid has a molecular weight of 387.34 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 7503864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).