3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide

C21H17NO3 — CID 3922014

IUPAC3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ccc3ccccc3c2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H17NO3/c1-21(13-16-8-4-5-9-18(16)19(23)25-21)20(24)22-17-11-10-14-6-2-3-7-15(14)12-17/h2-12H,13H2,1H3,(H,22,24)
InChIKeyUSDIMOKFMLVIKN-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.95
Rot. Bonds2

About 3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide

3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 3922014) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID3922014
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ccc3ccccc3c2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H17NO3/c1-21(13-16-8-4-5-9-18(16)19(23)25-21)20(24)22-17-11-10-14-6-2-3-7-15(14)12-17/h2-12H,13H2,1H3,(H,22,24)
InChIKeyUSDIMOKFMLVIKN-UHFFFAOYSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide (CID 3922014) is 3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)Nc2ccc3ccccc3c2)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is USDIMOKFMLVIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-21(13-16-8-4-5-9-18(16)19(23)25-21)20(24)22-17-11-10-14-6-2-3-7-15(14)12-17/h2-12H,13H2,1H3,(H,22,24).
What are the key properties of 3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide?
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 3922014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).