N-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C19H19NO3 — CID 2958366

IUPACN-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C19H19NO3/c1-3-13-8-10-15(11-9-13)20-18(22)19(2)12-14-6-4-5-7-16(14)17(21)23-19/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyWRYGFARZEHYRJL-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.36
Rot. Bonds3

About N-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 2958366) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID2958366
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC NameN-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C19H19NO3/c1-3-13-8-10-15(11-9-13)20-18(22)19(2)12-14-6-4-5-7-16(14)17(21)23-19/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyWRYGFARZEHYRJL-UHFFFAOYSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 2958366) is N-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CCc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is WRYGFARZEHYRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-13-8-10-15(11-9-13)20-18(22)19(2)12-14-6-4-5-7-16(14)17(21)23-19/h4-11H,3,12H2,1-2H3,(H,20,22).
What are the key properties of N-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 2958366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).