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

C18H17NO3 — CID 2960045

IUPAC3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1cccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C18H17NO3/c1-12-6-5-8-14(10-12)19-17(21)18(2)11-13-7-3-4-9-15(13)16(20)22-18/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyMXDRBJSWSOVZMJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.11
Rot. Bonds2

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

3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 2960045) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
PubChem CID2960045
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1cccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C18H17NO3/c1-12-6-5-8-14(10-12)19-17(21)18(2)11-13-7-3-4-9-15(13)16(20)22-18/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyMXDRBJSWSOVZMJ-UHFFFAOYSA-N
XLogP3.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide (CID 2960045) is 3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide is Cc1cccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c1.
What is the InChIKey of 3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is MXDRBJSWSOVZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-6-5-8-14(10-12)19-17(21)18(2)11-13-7-3-4-9-15(13)16(20)22-18/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of 3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide?
3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 2960045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).