ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate

C19H16FNO3 — CID 11110166

IUPACethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccccc1C#Cc1ccc(F)cc1
InChIInChI=1S/C19H16FNO3/c1-2-24-19(23)13-18(22)21-17-6-4-3-5-15(17)10-7-14-8-11-16(20)12-9-14/h3-6,8-9,11-12H,2,13H2,1H3,(H,21,22)
InChIKeyKXAZEAKGRLZBSO-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.12
Rot. Bonds4

About ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate

ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate (PubChem CID 11110166) has the molecular formula C19H16FNO3 and a molecular weight of 325.34 g/mol. Its IUPAC name is ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate
PubChem CID11110166
Molecular FormulaC19H16FNO3
Molecular Weight325.34 g/mol
Exact Mass325.11
IUPAC Nameethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccccc1C#Cc1ccc(F)cc1
InChIInChI=1S/C19H16FNO3/c1-2-24-19(23)13-18(22)21-17-6-4-3-5-15(17)10-7-14-8-11-16(20)12-9-14/h3-6,8-9,11-12H,2,13H2,1H3,(H,21,22)
InChIKeyKXAZEAKGRLZBSO-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate (CID 11110166) is ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccccc1C#Cc1ccc(F)cc1.
What is the InChIKey of ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate?
The InChIKey is KXAZEAKGRLZBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO3/c1-2-24-19(23)13-18(22)21-17-6-4-3-5-15(17)10-7-14-8-11-16(20)12-9-14/h3-6,8-9,11-12H,2,13H2,1H3,(H,21,22).
What are the key properties of ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate?
ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate has a molecular weight of 325.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-(4-fluorophenyl)ethynyl]anilino]-3-oxopropanoate is sourced from PubChem (CID 11110166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).