ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate

C20H16FNO4 — CID 139267273

IUPACethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate
SMILESCCOC(=O)c1cc(C#CC(=O)c2ccc(F)cc2)ccc1NC(C)=O
InChIInChI=1S/C20H16FNO4/c1-3-26-20(25)17-12-14(4-10-18(17)22-13(2)23)5-11-19(24)15-6-8-16(21)9-7-15/h4,6-10,12H,3H2,1-2H3,(H,22,23)
InChIKeyLBDRSLGFUZZAPB-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.20
Rot. Bonds4

About ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate

ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate (PubChem CID 139267273) has the molecular formula C20H16FNO4 and a molecular weight of 353.35 g/mol. Its IUPAC name is ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate.

Molecular Properties

Compound Nameethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate
PubChem CID139267273
Molecular FormulaC20H16FNO4
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Nameethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate
SMILESCCOC(=O)c1cc(C#CC(=O)c2ccc(F)cc2)ccc1NC(C)=O
InChIInChI=1S/C20H16FNO4/c1-3-26-20(25)17-12-14(4-10-18(17)22-13(2)23)5-11-19(24)15-6-8-16(21)9-7-15/h4,6-10,12H,3H2,1-2H3,(H,22,23)
InChIKeyLBDRSLGFUZZAPB-UHFFFAOYSA-N
XLogP3.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 11380154
ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate
CID 139267356
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 2-[[5-(4-fluorophenyl)-5-oxopentanoyl]amino]benzoate
CID 110298164
ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate
CID 139267611
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
N-[4-(1-ethoxyethenyl)-2-fluorophenyl]acetamide
CID 164896874
ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate
CID 155452836
ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate
CID 102582273

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate?
The IUPAC name of ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate (CID 139267273) is ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate.
What is the SMILES notation for ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate?
The canonical SMILES for ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate is CCOC(=O)c1cc(C#CC(=O)c2ccc(F)cc2)ccc1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate?
The InChIKey is LBDRSLGFUZZAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4/c1-3-26-20(25)17-12-14(4-10-18(17)22-13(2)23)5-11-19(24)15-6-8-16(21)9-7-15/h4,6-10,12H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate?
ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate has a molecular weight of 353.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate is sourced from PubChem (CID 139267273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).