N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide

C19H16FNO2 — CID 90548026

IUPACN-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)NCC#Cc1ccc(F)cc1
InChIInChI=1S/C19H16FNO2/c20-17-10-8-15(9-11-17)5-4-14-21-19(23)13-12-18(22)16-6-2-1-3-7-16/h1-3,6-11H,12-14H2,(H,21,23)
InChIKeyMGKCTAIQWQQYIX-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.96
Rot. Bonds5

About N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide

N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide (PubChem CID 90548026) has the molecular formula C19H16FNO2 and a molecular weight of 309.34 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide
PubChem CID90548026
Molecular FormulaC19H16FNO2
Molecular Weight309.34 g/mol
Exact Mass309.12
IUPAC NameN-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)NCC#Cc1ccc(F)cc1
InChIInChI=1S/C19H16FNO2/c20-17-10-8-15(9-11-17)5-4-14-21-19(23)13-12-18(22)16-6-2-1-3-7-16/h1-3,6-11H,12-14H2,(H,21,23)
InChIKeyMGKCTAIQWQQYIX-UHFFFAOYSA-N
XLogP2.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide
CID 51332500
N-[3-(4-fluorophenyl)prop-2-ynyl]pentanamide
CID 90548082
4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide
CID 90549694
4-(4-chlorophenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
CID 90548870
N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90575087
N-[3-(4-fluorophenyl)prop-2-ynyl]-2-phenylbutanamide
CID 90548192
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
4-[3-(3-phenylpropanoylamino)prop-1-ynyl]benzamide
CID 90549829
4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one
CID 71423525
4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
CID 90549144
2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]acetamide
CID 90548247
4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide
CID 90549830

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide (CID 90548026) is N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide is O=C(CCC(=O)c1ccccc1)NCC#Cc1ccc(F)cc1.
What is the InChIKey of N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide?
The InChIKey is MGKCTAIQWQQYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2/c20-17-10-8-15(9-11-17)5-4-14-21-19(23)13-12-18(22)16-6-2-1-3-7-16/h1-3,6-11H,12-14H2,(H,21,23).
What are the key properties of N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide?
N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide has a molecular weight of 309.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 90548026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).