diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate

C14H15ClFNO4 — CID 533801

IUPACdiethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C14H15ClFNO4/c1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-12(16)11(15)7-9/h5-8,17H,3-4H2,1-2H3
InChIKeyQCUVGLQBYVPXDN-UHFFFAOYSA-N
MW315.73 g/mol
LogP2.90
Rot. Bonds6

About diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate

diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate (PubChem CID 533801) has the molecular formula C14H15ClFNO4 and a molecular weight of 315.73 g/mol. Its IUPAC name is diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate
PubChem CID533801
Molecular FormulaC14H15ClFNO4
Molecular Weight315.73 g/mol
Exact Mass315.07
IUPAC Namediethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C14H15ClFNO4/c1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-12(16)11(15)7-9/h5-8,17H,3-4H2,1-2H3
InChIKeyQCUVGLQBYVPXDN-UHFFFAOYSA-N
XLogP2.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-Phenylaminomethylene-malonic acid diethyl ester
CID 264327
Mls000736868
CID 254959
Diethyl 2-((4-chloroanilino)methylene)malonate
CID 1591150
Diethyl 2-(2-fluoroanilinomethylene)malonate
CID 1799102
Diethyl [(m-chloroanilino)methylene]malonate
CID 94808
Diethyl 2-((3,4-dichloroanilino)methylene)malonate
CID 2260135
1,3-Diethyl 2-[[(2,3,4-trifluorophenyl)amino]methylene]propanedioate
CID 2298790
Ethyl 3-(2-chloroanilino)-2-cyanoacrylate
CID 2794946
5-(((2-Fluorophenyl)amino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 660015
Diethyl 2-{[2-chloro-4-(trifluoromethyl)anilino]methylidene}malonate
CID 2741267
1,3-Diethyl 2-[[(2,4-dichlorophenyl)amino]methylene]propanedioate
CID 269212
Diethyl 2-[(4-fluoroanilino)methylene]malonate
CID 595792

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate (CID 533801) is diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(F)c(Cl)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate?
The InChIKey is QCUVGLQBYVPXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO4/c1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-12(16)11(15)7-9/h5-8,17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate?
diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate has a molecular weight of 315.73 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate is sourced from PubChem (CID 533801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).