N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide

C19H12FNO3 — CID 90548226

IUPACN-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide
SMILESO=C(NCC#Cc1ccc(F)cc1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C19H12FNO3/c20-14-9-7-13(8-10-14)4-3-11-21-19(23)18-12-16(22)15-5-1-2-6-17(15)24-18/h1-2,5-10,12H,11H2,(H,21,23)
InChIKeyYFXZOVGVAYSVEA-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.71
Rot. Bonds2

About N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide

N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide (PubChem CID 90548226) has the molecular formula C19H12FNO3 and a molecular weight of 321.31 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide
PubChem CID90548226
Molecular FormulaC19H12FNO3
Molecular Weight321.31 g/mol
Exact Mass321.08
IUPAC NameN-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide
SMILESO=C(NCC#Cc1ccc(F)cc1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C19H12FNO3/c20-14-9-7-13(8-10-14)4-3-11-21-19(23)18-12-16(22)15-5-1-2-6-17(15)24-18/h1-2,5-10,12H,11H2,(H,21,23)
InChIKeyYFXZOVGVAYSVEA-UHFFFAOYSA-N
XLogP2.71
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide (CID 90548226) is N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide is O=C(NCC#Cc1ccc(F)cc1)c1cc(=O)c2ccccc2o1.
What is the InChIKey of N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide?
The InChIKey is YFXZOVGVAYSVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FNO3/c20-14-9-7-13(8-10-14)4-3-11-21-19(23)18-12-16(22)15-5-1-2-6-17(15)24-18/h1-2,5-10,12H,11H2,(H,21,23).
What are the key properties of N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide?
N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide has a molecular weight of 321.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 90548226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).