4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione

C23H19NO3 — CID 58012501

IUPAC4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione
SMILESCC(=O)Cc1ccc(N2C(=O)c3c(c(C)c4ccccc4c3C)C2=O)cc1
InChIInChI=1S/C23H19NO3/c1-13(25)12-16-8-10-17(11-9-16)24-22(26)20-14(2)18-6-4-5-7-19(18)15(3)21(20)23(24)27/h4-11H,12H2,1-3H3
InChIKeyJUCXXJFJJLSCFY-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.39
Rot. Bonds3

About 4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione

4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione (PubChem CID 58012501) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione
PubChem CID58012501
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione
SMILESCC(=O)Cc1ccc(N2C(=O)c3c(c(C)c4ccccc4c3C)C2=O)cc1
InChIInChI=1S/C23H19NO3/c1-13(25)12-16-8-10-17(11-9-16)24-22(26)20-14(2)18-6-4-5-7-19(18)15(3)21(20)23(24)27/h4-11H,12H2,1-3H3
InChIKeyJUCXXJFJJLSCFY-UHFFFAOYSA-N
XLogP4.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one
CID 58012487
ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate
CID 91084110
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one
CID 146002630
2-[4-[4-(difluoromethoxy)-9-methoxy-1,3-dioxobenzo[f]isoindol-2-yl]phenyl]acetic acid
CID 24738394
benzene;1-phenylpropan-2-one
CID 21430852
1-(4-methylphenyl)propan-2-one;toluene
CID 23164694
N-[[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]methylsulfonyl]acetamide
CID 10206974
2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid
CID 21079347
ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate
CID 59549947
1-[10-(2-oxopropyl)anthracen-9-yl]propan-2-one
CID 175507424
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate
CID 143626551

Frequently Asked Questions

What is the IUPAC name of 4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione?
The IUPAC name of 4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione (CID 58012501) is 4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione?
The canonical SMILES for 4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione is CC(=O)Cc1ccc(N2C(=O)c3c(c(C)c4ccccc4c3C)C2=O)cc1.
What is the InChIKey of 4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione?
The InChIKey is JUCXXJFJJLSCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-13(25)12-16-8-10-17(11-9-16)24-22(26)20-14(2)18-6-4-5-7-19(18)15(3)21(20)23(24)27/h4-11H,12H2,1-3H3.
What are the key properties of 4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione?
4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione has a molecular weight of 357.41 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 58012501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).