diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate

C22H22FNO5 — CID 101383040

IUPACdiethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)N(Cc1ccccc1)c1cccc(F)c1)C(=O)OCC
InChIInChI=1S/C22H22FNO5/c1-3-28-21(26)19(22(27)29-4-2)14-20(25)24(15-16-9-6-5-7-10-16)18-12-8-11-17(23)13-18/h5-14H,3-4,15H2,1-2H3
InChIKeyHJNHMCZSULIGNP-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.41
Rot. Bonds8

About diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate

diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate (PubChem CID 101383040) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate
PubChem CID101383040
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Namediethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)N(Cc1ccccc1)c1cccc(F)c1)C(=O)OCC
InChIInChI=1S/C22H22FNO5/c1-3-28-21(26)19(22(27)29-4-2)14-20(25)24(15-16-9-6-5-7-10-16)18-12-8-11-17(23)13-18/h5-14H,3-4,15H2,1-2H3
InChIKeyHJNHMCZSULIGNP-UHFFFAOYSA-N
XLogP3.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
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

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diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate
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ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
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(4-fluorophenyl)methyl-(3-methylphenyl)carbamic acid
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4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
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CID 108898536

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate (CID 101383040) is diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate is CCOC(=O)C(=CC(=O)N(Cc1ccccc1)c1cccc(F)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate?
The InChIKey is HJNHMCZSULIGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5/c1-3-28-21(26)19(22(27)29-4-2)14-20(25)24(15-16-9-6-5-7-10-16)18-12-8-11-17(23)13-18/h5-14H,3-4,15H2,1-2H3.
What are the key properties of diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate?
diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate has a molecular weight of 399.42 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate is sourced from PubChem (CID 101383040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).