3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate

C22H20NO4- — CID 8538518

IUPAC3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate
SMILESCC(C)c1ccc(/C=C2\C(=O)N(CCC(=O)[O-])C(=O)c3ccccc32)cc1
InChIInChI=1S/C22H21NO4/c1-14(2)16-9-7-15(8-10-16)13-19-17-5-3-4-6-18(17)21(26)23(22(19)27)12-11-20(24)25/h3-10,13-14H,11-12H2,1-2H3,(H,24,25)/p-1/b19-13-
InChIKeyLMRWVWALEXPHSQ-UYRXBGFRSA-M
MW362.41 g/mol
LogP2.47
Rot. Bonds5

About 3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate

3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate (PubChem CID 8538518) has the molecular formula C22H20NO4- and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate.

Molecular Properties

Compound Name3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate
PubChem CID8538518
Molecular FormulaC22H20NO4-
Molecular Weight362.41 g/mol
Exact Mass362.14
IUPAC Name3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate
SMILESCC(C)c1ccc(/C=C2\C(=O)N(CCC(=O)[O-])C(=O)c3ccccc32)cc1
InChIInChI=1S/C22H21NO4/c1-14(2)16-9-7-15(8-10-16)13-19-17-5-3-4-6-18(17)21(26)23(22(19)27)12-11-20(24)25/h3-10,13-14H,11-12H2,1-2H3,(H,24,25)/p-1/b19-13-
InChIKeyLMRWVWALEXPHSQ-UYRXBGFRSA-M
XLogP2.47
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
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-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate
CID 9041575
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7503864
2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
CID 9367828
3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7503879
2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367852
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289
2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367660
2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367943
ethyl (4Z)-2-methyl-5-oxo-1-(2-phenylethyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 21373547
2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871
2-[(4Z)-4-[(2,6-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367773

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate?
The IUPAC name of 3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate (CID 8538518) is 3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate.
What is the SMILES notation for 3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate?
The canonical SMILES for 3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate is CC(C)c1ccc(/C=C2\C(=O)N(CCC(=O)[O-])C(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate?
The InChIKey is LMRWVWALEXPHSQ-UYRXBGFRSA-M. The full InChI is InChI=1S/C22H21NO4/c1-14(2)16-9-7-15(8-10-16)13-19-17-5-3-4-6-18(17)21(26)23(22(19)27)12-11-20(24)25/h3-10,13-14H,11-12H2,1-2H3,(H,24,25)/p-1/b19-13-.
What are the key properties of 3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate?
3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate has a molecular weight of 362.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate is sourced from PubChem (CID 8538518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).