2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid

C23H23NO6 — CID 9368016

IUPAC2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESCCCOc1c(/C=C2\C(=O)N(CC(=O)O)C(=O)c3ccccc32)cccc1OCC
InChIInChI=1S/C23H23NO6/c1-3-12-30-21-15(8-7-11-19(21)29-4-2)13-18-16-9-5-6-10-17(16)22(27)24(23(18)28)14-20(25)26/h5-11,13H,3-4,12,14H2,1-2H3,(H,25,26)/b18-13-
InChIKeyYXYMDTUSXFNPLJ-AQTBWJFISA-N
MW409.44 g/mol
LogP3.48
Rot. Bonds8

About 2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid

2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (PubChem CID 9368016) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
PubChem CID9368016
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESCCCOc1c(/C=C2\C(=O)N(CC(=O)O)C(=O)c3ccccc32)cccc1OCC
InChIInChI=1S/C23H23NO6/c1-3-12-30-21-15(8-7-11-19(21)29-4-2)13-18-16-9-5-6-10-17(16)22(27)24(23(18)28)14-20(25)26/h5-11,13H,3-4,12,14H2,1-2H3,(H,25,26)/b18-13-
InChIKeyYXYMDTUSXFNPLJ-AQTBWJFISA-N
XLogP3.48
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.48
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-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367732
(4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 94850927
3-(2-ethoxy-6-formylphenoxy)propanoic acid
CID 63950736
2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
CID 9367828
2-[(4Z)-4-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367634
3-[(4-ethoxynaphthalen-1-yl)methylidene]-1-methylindol-2-one
CID 964278
2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 17429834
2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 27409321
3-ethoxy-2-(3-phenylpropoxy)benzaldehyde
CID 43366508
2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 4910214
2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367972
2-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 9153000

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (CID 9368016) is 2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is CCCOc1c(/C=C2\C(=O)N(CC(=O)O)C(=O)c3ccccc32)cccc1OCC.
What is the InChIKey of 2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The InChIKey is YXYMDTUSXFNPLJ-AQTBWJFISA-N. The full InChI is InChI=1S/C23H23NO6/c1-3-12-30-21-15(8-7-11-19(21)29-4-2)13-18-16-9-5-6-10-17(16)22(27)24(23(18)28)14-20(25)26/h5-11,13H,3-4,12,14H2,1-2H3,(H,25,26)/b18-13-.
What are the key properties of 2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid has a molecular weight of 409.44 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(3-ethoxy-2-propoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 9368016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).