4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride

C103H109Cl6N7O15 — CID 159893215

IUPAC4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride
SMILESCCCC(C)Oc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C)c1)C2=O.CCCCCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C)c1)C2=O.CCCCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C)c1)C2=O.Cc1cc(CN2C(=O)c3cccc(OCCN(C)C)c3C2=O)ccc1Cl.Cc1cc(CN2C(=O)c3cccc(OCC[N+](C)(C)C)c3C2=O)ccc1Cl.[Cl-]
InChIInChI=1S/C21H24ClN2O3.2C21H22ClNO3.C20H21ClN2O3.C20H20ClNO3.ClH/c1-14-12-15(8-9-17(14)22)13-23-20(25)16-6-5-7-18(19(16)21(23)26)27-11-10-24(2,3)4;1-4-6-14(3)26-18-8-5-7-16-19(18)21(25)23(20(16)24)12-15-9-10-17(22)13(2)11-15;1-3-4-5-11-26-18-8-6-7-16-19(18)21(25)23(20(16)24)13-15-9-10-17(22)14(2)12-15;1-13-11-14(7-8-16(13)21)12-23-19(24)15-5-4-6-17(18(15)20(23)25)26-10-9-22(2)3;1-3-4-10-25-17-7-5-6-15-18(17)20(24)22(19(15)23)12-14-8-9-16(21)13(2)11-14;/h5-9,12H,10-11,13H2,1-4H3;5,7-11,14H,4,6,12H2,1-3H3;6-10,12H,3-5,11,13H2,1-2H3;4-8,11H,9-10,12H2,1-3H3;5-9,11H,3-4,10,12H2,1-2H3;1H/q+1;;;;;/p-1
InChIKeyIHGKHDPCHRITAR-UHFFFAOYSA-M
MW1897.76 g/mol
LogP18.57
Rot. Bonds31

About 4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride

4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride (PubChem CID 159893215) has the molecular formula C103H109Cl6N7O15 and a molecular weight of 1897.76 g/mol. Its IUPAC name is 4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride.

Molecular Properties

Compound Name4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride
PubChem CID159893215
Molecular FormulaC103H109Cl6N7O15
Molecular Weight1897.76 g/mol
Exact Mass1893.61
IUPAC Name4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride
SMILESCCCC(C)Oc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C)c1)C2=O.CCCCCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C)c1)C2=O.CCCCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C)c1)C2=O.Cc1cc(CN2C(=O)c3cccc(OCCN(C)C)c3C2=O)ccc1Cl.Cc1cc(CN2C(=O)c3cccc(OCC[N+](C)(C)C)c3C2=O)ccc1Cl.[Cl-]
InChIInChI=1S/C21H24ClN2O3.2C21H22ClNO3.C20H21ClN2O3.C20H20ClNO3.ClH/c1-14-12-15(8-9-17(14)22)13-23-20(25)16-6-5-7-18(19(16)21(23)26)27-11-10-24(2,3)4;1-4-6-14(3)26-18-8-5-7-16-19(18)21(25)23(20(16)24)12-15-9-10-17(22)13(2)11-15;1-3-4-5-11-26-18-8-6-7-16-19(18)21(25)23(20(16)24)13-15-9-10-17(22)14(2)12-15;1-13-11-14(7-8-16(13)21)12-23-19(24)15-5-4-6-17(18(15)20(23)25)26-10-9-22(2)3;1-3-4-10-25-17-7-5-6-15-18(17)20(24)22(19(15)23)12-14-8-9-16(21)13(2)11-14;/h5-9,12H,10-11,13H2,1-4H3;5,7-11,14H,4,6,12H2,1-3H3;6-10,12H,3-5,11,13H2,1-2H3;4-8,11H,9-10,12H2,1-3H3;5-9,11H,3-4,10,12H2,1-2H3;1H/q+1;;;;;/p-1
InChIKeyIHGKHDPCHRITAR-UHFFFAOYSA-M
XLogP18.57
TPSA236.29 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001897.76
LogP ≤ 518.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride with MolForge

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Related Compounds

2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-ethoxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-hydroxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-propoxyisoindole-1,3-dione
CID 158120946
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione
CID 118429123
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane
CID 144939541
N-(4-chloro-3-methylphenyl)-2-[2-(dimethylamino)ethoxy]-N,6-dimethylbenzamide;N-(4-chloro-3-methylphenyl)-2-[2-(dimethylamino)ethylamino]benzamide;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-ethoxyisoindole-1,3-dione
CID 161394430
N-(4-chloro-3-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-ethoxybenzamide;N-(4-chloro-3-methylphenyl)-2-ethoxy-N-methyl-6-phenylmethoxybenzamide;N-(4-chloro-3-methylphenyl)-2-ethoxy-6-phenylmethoxybenzamide;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-ethoxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-hydroxyisoindole-1,3-dione;methane
CID 158244518
4-heptan-2-yloxy-2-benzofuran-1,3-dione
CID 139672171
4-amino-2-[(3-fluoro-4-methylphenyl)methyl]isoindole-1,3-dione
CID 63644863
4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione
CID 43042760
2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione
CID 7542719
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione
CID 139789602
3-(dimethylamino)propyl-[3-[4-(2-dodecoxyphenyl)phenoxy]propyl]-dimethylazanium
CID 123967100

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride?
The IUPAC name of 4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride (CID 159893215) is 4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride.
What is the SMILES notation for 4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride?
The canonical SMILES for 4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride is CCCC(C)Oc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C)c1)C2=O.CCCCCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C)c1)C2=O.CCCCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C)c1)C2=O.Cc1cc(CN2C(=O)c3cccc(OCCN(C)C)c3C2=O)ccc1Cl.Cc1cc(CN2C(=O)c3cccc(OCC[N+](C)(C)C)c3C2=O)ccc1Cl.[Cl-].
What is the InChIKey of 4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride?
The InChIKey is IHGKHDPCHRITAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24ClN2O3.2C21H22ClNO3.C20H21ClN2O3.C20H20ClNO3.ClH/c1-14-12-15(8-9-17(14)22)13-23-20(25)16-6-5-7-18(19(16)21(23)26)27-11-10-24(2,3)4;1-4-6-14(3)26-18-8-5-7-16-19(18)21(25)23(20(16)24)12-15-9-10-17(22)13(2)11-15;1-3-4-5-11-26-18-8-6-7-16-19(18)21(25)23(20(16)24)13-15-9-10-17(22)14(2)12-15;1-13-11-14(7-8-16(13)21)12-23-19(24)15-5-4-6-17(18(15)20(23)25)26-10-9-22(2)3;1-3-4-10-25-17-7-5-6-15-18(17)20(24)22(19(15)23)12-14-8-9-16(21)13(2)11-14;/h5-9,12H,10-11,13H2,1-4H3;5,7-11,14H,4,6,12H2,1-3H3;6-10,12H,3-5,11,13H2,1-2H3;4-8,11H,9-10,12H2,1-3H3;5-9,11H,3-4,10,12H2,1-2H3;1H/q+1;;;;;/p-1.
What are the key properties of 4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride?
4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride has a molecular weight of 1897.76 g/mol, XLogP of 18.57, 31 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-[(4-chloro-3-methylphenyl)methyl]isoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione;2-[2-[(4-chloro-3-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]oxyethyl-trimethylazanium;2-[(4-chloro-3-methylphenyl)methyl]-4-pentan-2-yloxyisoindole-1,3-dione;2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione;chloride is sourced from PubChem (CID 159893215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).