2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid

C24H17NO4 — CID 9367828

IUPAC2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(-c3ccccc3)cc2)c2ccccc2C1=O
InChIInChI=1S/C24H17NO4/c26-22(27)15-25-23(28)20-9-5-4-8-19(20)21(24(25)29)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H,15H2,(H,26,27)/b21-14-
InChIKeyIJEMGRRSMKAIRF-STZFKDTASA-N
MW383.40 g/mol
LogP3.96
Rot. Bonds4

About 2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid

2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid (PubChem CID 9367828) has the molecular formula C24H17NO4 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
PubChem CID9367828
Molecular FormulaC24H17NO4
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(-c3ccccc3)cc2)c2ccccc2C1=O
InChIInChI=1S/C24H17NO4/c26-22(27)15-25-23(28)20-9-5-4-8-19(20)21(24(25)29)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H,15H2,(H,26,27)/b21-14-
InChIKeyIJEMGRRSMKAIRF-STZFKDTASA-N
XLogP3.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367660
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)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9368093
2-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367900
2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367732
2-[(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367972
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
1-methyl-3-[(4-phenylphenyl)methylidene]indol-2-one
CID 4209070
3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate
CID 8538518
2-(1,3-dioxoisoindol-2-yl)acetic acid;piperazine
CID 21152099
2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367852

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid (CID 9367828) is 2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2ccc(-c3ccccc3)cc2)c2ccccc2C1=O.
What is the InChIKey of 2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid?
The InChIKey is IJEMGRRSMKAIRF-STZFKDTASA-N. The full InChI is InChI=1S/C24H17NO4/c26-22(27)15-25-23(28)20-9-5-4-8-19(20)21(24(25)29)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H,15H2,(H,26,27)/b21-14-.
What are the key properties of 2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid?
2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid has a molecular weight of 383.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 9367828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).