4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid

C24H17NO4 — CID 2463883

IUPAC4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid
SMILESCc1cccc(N2C(=O)/C(=C\c3ccc(C(=O)O)cc3)c3ccccc3C2=O)c1
InChIInChI=1S/C24H17NO4/c1-15-5-4-6-18(13-15)25-22(26)20-8-3-2-7-19(20)21(23(25)27)14-16-9-11-17(12-10-16)24(28)29/h2-14H,1H3,(H,28,29)/b21-14-
InChIKeyIDUZPRRZHASGSP-STZFKDTASA-N
MW383.40 g/mol
LogP4.42
Rot. Bonds3

About 4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid

4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid (PubChem CID 2463883) has the molecular formula C24H17NO4 and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid
PubChem CID2463883
Molecular FormulaC24H17NO4
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid
SMILESCc1cccc(N2C(=O)/C(=C\c3ccc(C(=O)O)cc3)c3ccccc3C2=O)c1
InChIInChI=1S/C24H17NO4/c1-15-5-4-6-18(13-15)25-22(26)20-8-3-2-7-19(20)21(23(25)27)14-16-9-11-17(12-10-16)24(28)29/h2-14H,1H3,(H,28,29)/b21-14-
InChIKeyIDUZPRRZHASGSP-STZFKDTASA-N
XLogP4.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid (CID 2463883) is 4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid is Cc1cccc(N2C(=O)/C(=C\c3ccc(C(=O)O)cc3)c3ccccc3C2=O)c1.
What is the InChIKey of 4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid?
The InChIKey is IDUZPRRZHASGSP-STZFKDTASA-N. The full InChI is InChI=1S/C24H17NO4/c1-15-5-4-6-18(13-15)25-22(26)20-8-3-2-7-19(20)21(23(25)27)14-16-9-11-17(12-10-16)24(28)29/h2-14H,1H3,(H,28,29)/b21-14-.
What are the key properties of 4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid?
4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid has a molecular weight of 383.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 2463883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).