N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide

C20H19NO3 — CID 4176103

IUPACN-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide
SMILESCCCN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1C
InChIInChI=1S/C20H19NO3/c1-3-12-21(18-11-7-4-8-14(18)2)19(22)17-13-24-20(23)16-10-6-5-9-15(16)17/h4-11,13H,3,12H2,1-2H3
InChIKeyMFYBANDYXNCUBO-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.16
Rot. Bonds4

About N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide

N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide (PubChem CID 4176103) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide
PubChem CID4176103
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC NameN-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide
SMILESCCCN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1C
InChIInChI=1S/C20H19NO3/c1-3-12-21(18-11-7-4-8-14(18)2)19(22)17-13-24-20(23)16-10-6-5-9-15(16)17/h4-11,13H,3,12H2,1-2H3
InChIKeyMFYBANDYXNCUBO-UHFFFAOYSA-N
XLogP4.16
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide?
The IUPAC name of N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide (CID 4176103) is N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide is CCCN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1C.
What is the InChIKey of N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide?
The InChIKey is MFYBANDYXNCUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-12-21(18-11-7-4-8-14(18)2)19(22)17-13-24-20(23)16-10-6-5-9-15(16)17/h4-11,13H,3,12H2,1-2H3.
What are the key properties of N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide?
N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide is sourced from PubChem (CID 4176103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).