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

C23H23NO6 — CID 9368093

IUPAC2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESCOc1ccc(/C=C2\C(=O)N(CC(=O)O)C(=O)c3ccccc32)cc1OCC(C)C
InChIInChI=1S/C23H23NO6/c1-14(2)13-30-20-11-15(8-9-19(20)29-3)10-18-16-6-4-5-7-17(16)22(27)24(23(18)28)12-21(25)26/h4-11,14H,12-13H2,1-3H3,(H,25,26)/b18-10-
InChIKeyJLFBUCXIDJCKIE-ZDLGFXPLSA-N
MW409.44 g/mol
LogP3.34
Rot. Bonds7

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

2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (PubChem CID 9368093) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
PubChem CID9368093
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESCOc1ccc(/C=C2\C(=O)N(CC(=O)O)C(=O)c3ccccc32)cc1OCC(C)C
InChIInChI=1S/C23H23NO6/c1-14(2)13-30-20-11-15(8-9-19(20)29-3)10-18-16-6-4-5-7-17(16)22(27)24(23(18)28)12-21(25)26/h4-11,14H,12-13H2,1-3H3,(H,25,26)/b18-10-
InChIKeyJLFBUCXIDJCKIE-ZDLGFXPLSA-N
XLogP3.34
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
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-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367900
2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367943
(3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one
CID 7972144
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-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367660
2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367732
2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194690
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19111854
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
CID 19112696
(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-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (CID 9368093) is 2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is COc1ccc(/C=C2\C(=O)N(CC(=O)O)C(=O)c3ccccc32)cc1OCC(C)C.
What is the InChIKey of 2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The InChIKey is JLFBUCXIDJCKIE-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14(2)13-30-20-11-15(8-9-19(20)29-3)10-18-16-6-4-5-7-17(16)22(27)24(23(18)28)12-21(25)26/h4-11,14H,12-13H2,1-3H3,(H,25,26)/b18-10-.
What are the key properties of 2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid has a molecular weight of 409.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 9368093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).