(2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid

C20H16O4 — CID 67308807

IUPAC(2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid
SMILESCCc1ccc(C=C2C(=O)c3ccccc3C(=O)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C20H16O4/c1-2-12-7-9-13(10-8-12)11-16-17(20(23)24)19(22)15-6-4-3-5-14(15)18(16)21/h3-11,17H,2H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyMRBCKTGLYFFESQ-QGZVFWFLSA-N
MW320.34 g/mol
LogP3.41
Rot. Bonds3

About (2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid

(2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid (PubChem CID 67308807) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is (2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid
PubChem CID67308807
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name(2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid
SMILESCCc1ccc(C=C2C(=O)c3ccccc3C(=O)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C20H16O4/c1-2-12-7-9-13(10-8-12)11-16-17(20(23)24)19(22)15-6-4-3-5-14(15)18(16)21/h3-11,17H,2H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyMRBCKTGLYFFESQ-QGZVFWFLSA-N
XLogP3.41
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid?
The IUPAC name of (2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid (CID 67308807) is (2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid.
What is the SMILES notation for (2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid?
The canonical SMILES for (2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid is CCc1ccc(C=C2C(=O)c3ccccc3C(=O)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid?
The InChIKey is MRBCKTGLYFFESQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H16O4/c1-2-12-7-9-13(10-8-12)11-16-17(20(23)24)19(22)15-6-4-3-5-14(15)18(16)21/h3-11,17H,2H2,1H3,(H,23,24)/t17-/m1/s1.
What are the key properties of (2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid?
(2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylic acid is sourced from PubChem (CID 67308807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).