diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate

C24H23F2NO5 — CID 132943135

IUPACdiethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate
SMILESCCOC(=O)C(CC(C#Cc1cccc2ccccc12)=C(F)F)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C24H23F2NO5/c1-4-31-22(29)24(27-16(3)28,23(30)32-5-2)15-19(21(25)26)14-13-18-11-8-10-17-9-6-7-12-20(17)18/h6-12H,4-5,15H2,1-3H3,(H,27,28)
InChIKeySHBZDXPDSRUJOU-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.73
Rot. Bonds7

About diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate

diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate (PubChem CID 132943135) has the molecular formula C24H23F2NO5 and a molecular weight of 443.45 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate
PubChem CID132943135
Molecular FormulaC24H23F2NO5
Molecular Weight443.45 g/mol
Exact Mass443.15
IUPAC Namediethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate
SMILESCCOC(=O)C(CC(C#Cc1cccc2ccccc12)=C(F)F)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C24H23F2NO5/c1-4-31-22(29)24(27-16(3)28,23(30)32-5-2)15-19(21(25)26)14-13-18-11-8-10-17-9-6-7-12-20(17)18/h6-12H,4-5,15H2,1-3H3,(H,27,28)
InChIKeySHBZDXPDSRUJOU-UHFFFAOYSA-N
XLogP3.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
CID 15081102
diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate
CID 23201587
diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate
CID 23201589
diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate
CID 102185149
diethyl 2-acetamido-2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 11749205
diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
diethyl 2-formamido-2-phenacylpropanedioate
CID 23201600
diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
CID 5154678
diethyl 2-acetamido-2-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanedioate
CID 135697507
2-acetamido-2-[(3-cyanophenyl)methyl]-3-ethoxy-3-oxopropanoate
CID 22747914
ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
CID 12060174

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate (CID 132943135) is diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate is CCOC(=O)C(CC(C#Cc1cccc2ccccc12)=C(F)F)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate?
The InChIKey is SHBZDXPDSRUJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO5/c1-4-31-22(29)24(27-16(3)28,23(30)32-5-2)15-19(21(25)26)14-13-18-11-8-10-17-9-6-7-12-20(17)18/h6-12H,4-5,15H2,1-3H3,(H,27,28).
What are the key properties of diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate?
diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate has a molecular weight of 443.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate is sourced from PubChem (CID 132943135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).