ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate

C20H16Cl2O3 — CID 2740457

IUPACethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CCC(=Cc1ccc(Cl)cc1Cl)C2=O
InChIInChI=1S/C20H16Cl2O3/c1-2-25-20(24)15-6-8-17-12(9-15)3-4-14(19(17)23)10-13-5-7-16(21)11-18(13)22/h5-11H,2-4H2,1H3
InChIKeyUQIRXMWTNQRSBY-UHFFFAOYSA-N
MW375.25 g/mol
LogP5.38
Rot. Bonds3

About ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate

ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate (PubChem CID 2740457) has the molecular formula C20H16Cl2O3 and a molecular weight of 375.25 g/mol. Its IUPAC name is ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate
PubChem CID2740457
Molecular FormulaC20H16Cl2O3
Molecular Weight375.25 g/mol
Exact Mass374.05
IUPAC Nameethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CCC(=Cc1ccc(Cl)cc1Cl)C2=O
InChIInChI=1S/C20H16Cl2O3/c1-2-25-20(24)15-6-8-17-12(9-15)3-4-14(19(17)23)10-13-5-7-16(21)11-18(13)22/h5-11H,2-4H2,1H3
InChIKeyUQIRXMWTNQRSBY-UHFFFAOYSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.25
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate 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 ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate (CID 2740457) is ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate is CCOC(=O)c1ccc2c(c1)CCC(=Cc1ccc(Cl)cc1Cl)C2=O.
What is the InChIKey of ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
The InChIKey is UQIRXMWTNQRSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O3/c1-2-25-20(24)15-6-8-17-12(9-15)3-4-14(19(17)23)10-13-5-7-16(21)11-18(13)22/h5-11H,2-4H2,1H3.
What are the key properties of ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate has a molecular weight of 375.25 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2,4-dichlorophenyl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 2740457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).