N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide

C22H23NO4 — CID 4908139

IUPACN-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)C2(C)Cc3cc(C(C)C)ccc3C(=O)O2)cc1
InChIInChI=1S/C22H23NO4/c1-13(2)16-7-10-19-17(11-16)12-22(4,27-20(19)25)21(26)23-18-8-5-15(6-9-18)14(3)24/h5-11,13H,12H2,1-4H3,(H,23,26)
InChIKeyJRCDFRUXLQZXNE-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.12
Rot. Bonds4

About N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide

N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide (PubChem CID 4908139) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
PubChem CID4908139
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC NameN-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)C2(C)Cc3cc(C(C)C)ccc3C(=O)O2)cc1
InChIInChI=1S/C22H23NO4/c1-13(2)16-7-10-19-17(11-16)12-22(4,27-20(19)25)21(26)23-18-8-5-15(6-9-18)14(3)24/h5-11,13H,12H2,1-4H3,(H,23,26)
InChIKeyJRCDFRUXLQZXNE-UHFFFAOYSA-N
XLogP4.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
N-(3-methoxyphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
CID 4902255
N-(2-fluorophenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
CID 4904914
3-methyl-1-oxo-6-propan-2-yl-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide
CID 4909952
N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4902937
N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4911830
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134039899
6-ethyl-N-(4-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4906092
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4974992
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide (CID 4908139) is N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide is CC(=O)c1ccc(NC(=O)C2(C)Cc3cc(C(C)C)ccc3C(=O)O2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide?
The InChIKey is JRCDFRUXLQZXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-13(2)16-7-10-19-17(11-16)12-22(4,27-20(19)25)21(26)23-18-8-5-15(6-9-18)14(3)24/h5-11,13H,12H2,1-4H3,(H,23,26).
What are the key properties of N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide?
N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide is sourced from PubChem (CID 4908139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).