3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid

C19H15NO5 — CID 47046225

IUPAC3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C2\C(=O)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C19H15NO5/c21-17(22)9-10-25-13-7-5-12(6-8-13)11-16-14-3-1-2-4-15(14)18(23)20-19(16)24/h1-8,11H,9-10H2,(H,21,22)(H,20,23,24)/b16-11-
InChIKeyCKHIHYCDPRRCEB-WJDWOHSUSA-N
MW337.33 g/mol
LogP2.35
Rot. Bonds5

About 3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid

3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 47046225) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid
PubChem CID47046225
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C2\C(=O)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C19H15NO5/c21-17(22)9-10-25-13-7-5-12(6-8-13)11-16-14-3-1-2-4-15(14)18(23)20-19(16)24/h1-8,11H,9-10H2,(H,21,22)(H,20,23,24)/b16-11-
InChIKeyCKHIHYCDPRRCEB-WJDWOHSUSA-N
XLogP2.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
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-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid
CID 52614200
(4Z)-4-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methylidene]isoquinoline-1,3-dione
CID 47077449
3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid
CID 51099531
3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid
CID 94132512
3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 2803146
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
3-[[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
CID 166611229
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5345492
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 37346306
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515
3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7503864

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid (CID 47046225) is 3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid is O=C(O)CCOc1ccc(/C=C2\C(=O)NC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is CKHIHYCDPRRCEB-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H15NO5/c21-17(22)9-10-25-13-7-5-12(6-8-13)11-16-14-3-1-2-4-15(14)18(23)20-19(16)24/h1-8,11H,9-10H2,(H,21,22)(H,20,23,24)/b16-11-.
What are the key properties of 3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid?
3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 337.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 47046225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).