3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one

C23H19ClN2O3 — CID 134463034

IUPAC3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESCc1ccc2c(c1)C(C)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C23H19ClN2O3/c1-15-3-12-20-21(13-15)23(2,17-6-8-18(24)9-7-17)25(22(20)27)14-16-4-10-19(11-5-16)26(28)29/h3-13H,14H2,1-2H3
InChIKeyWWXHDGAYYKUNTF-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.48
Rot. Bonds4

About 3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one

3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 134463034) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
PubChem CID134463034
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Name3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESCc1ccc2c(c1)C(C)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C23H19ClN2O3/c1-15-3-12-20-21(13-15)23(2,17-6-8-18(24)9-7-17)25(22(20)27)14-16-4-10-19(11-5-16)26(28)29/h3-13H,14H2,1-2H3
InChIKeyWWXHDGAYYKUNTF-UHFFFAOYSA-N
XLogP5.48
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one
CID 134463019
[4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate
CID 134463039
3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one
CID 134463058
3-(4-chlorophenyl)-3-hydroxy-6-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one
CID 118601659
3-(4-chlorophenyl)-3-(3-hydroxy-2,2-dimethylpropoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 44595605
(3S)-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 51349847
3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one
CID 51349702
(5S)-3-[(4-chlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7242913
1-chloro-4-nitrobenzene;ethane
CID 90737802
5-(2-methoxy-5-methylphenyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 71915407
3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one
CID 44595459
7-chloro-3-methyl-3-(4-nitrophenyl)-1H-quinoline-2,4-dione
CID 11616901

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 134463034) is 3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one is Cc1ccc2c(c1)C(C)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of 3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The InChIKey is WWXHDGAYYKUNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-15-3-12-20-21(13-15)23(2,17-6-8-18(24)9-7-17)25(22(20)27)14-16-4-10-19(11-5-16)26(28)29/h3-13H,14H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one?
3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 406.87 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 134463034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).