(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid

C16H13ClO5 — CID 45487277

IUPAC(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid
SMILESCOCC/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C16H13ClO5/c1-22-7-6-9(16(20)21)8-12-13(17)15(19)11-5-3-2-4-10(11)14(12)18/h2-5,8H,6-7H2,1H3,(H,20,21)/b9-8+
InChIKeyZRDFYMOUIUGIMY-CMDGGOBGSA-N
MW320.73 g/mol
LogP2.61
Rot. Bonds5

About (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid

(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid (PubChem CID 45487277) has the molecular formula C16H13ClO5 and a molecular weight of 320.73 g/mol. Its IUPAC name is (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid
PubChem CID45487277
Molecular FormulaC16H13ClO5
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid
SMILESCOCC/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C16H13ClO5/c1-22-7-6-9(16(20)21)8-12-13(17)15(19)11-5-3-2-4-10(11)14(12)18/h2-5,8H,6-7H2,1H3,(H,20,21)/b9-8+
InChIKeyZRDFYMOUIUGIMY-CMDGGOBGSA-N
XLogP2.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid?
The IUPAC name of (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid (CID 45487277) is (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid.
What is the SMILES notation for (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid?
The canonical SMILES for (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid is COCC/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid?
The InChIKey is ZRDFYMOUIUGIMY-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13ClO5/c1-22-7-6-9(16(20)21)8-12-13(17)15(19)11-5-3-2-4-10(11)14(12)18/h2-5,8H,6-7H2,1H3,(H,20,21)/b9-8+.
What are the key properties of (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid?
(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid has a molecular weight of 320.73 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-4-methoxybutanoic acid is sourced from PubChem (CID 45487277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).