2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane

C24H28ClF3N2O3 — CID 144939541

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane
SMILESCC.CCN(CC)CCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C(F)(F)F)c1)C2=O
InChIInChI=1S/C22H22ClF3N2O3.C2H6/c1-3-27(4-2)10-11-31-18-7-5-6-15-19(18)21(30)28(20(15)29)13-14-8-9-17(23)16(12-14)22(24,25)26;1-2/h5-9,12H,3-4,10-11,13H2,1-2H3;1-2H3
InChIKeyULXLXJPXAVJOOP-UHFFFAOYSA-N
MW484.95 g/mol
LogP5.90
Rot. Bonds8

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane

2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane (PubChem CID 144939541) has the molecular formula C24H28ClF3N2O3 and a molecular weight of 484.95 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane
PubChem CID144939541
Molecular FormulaC24H28ClF3N2O3
Molecular Weight484.95 g/mol
Exact Mass484.17
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane
SMILESCC.CCN(CC)CCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C(F)(F)F)c1)C2=O
InChIInChI=1S/C22H22ClF3N2O3.C2H6/c1-3-27(4-2)10-11-31-18-7-5-6-15-19(18)21(30)28(20(15)29)13-14-8-9-17(23)16(12-14)22(24,25)26;1-2/h5-9,12H,3-4,10-11,13H2,1-2H3;1-2H3
InChIKeyULXLXJPXAVJOOP-UHFFFAOYSA-N
XLogP5.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.95
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione
CID 118429123
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
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
2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione
CID 57406473
2-[4-[2-(diethylamino)ethoxy]-3-(trifluoromethyl)phenyl]ethanamine
CID 63320243
2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-4-hydroxyisoindole-1,3-dione
CID 123137994
2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one
CID 166875934
1,5-bis[2-(diethylamino)ethoxy]-4-propoxyfluoren-9-one
CID 19594796
3,5-bis[2-(diethylamino)ethoxy]fluoren-9-one
CID 19594761
3-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethyl]-5-ethoxy-2H-1,3-benzoxazin-4-one
CID 118429124
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one
CID 129313493
3-[[2-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
CID 58967319

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane (CID 144939541) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane is CC.CCN(CC)CCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C(F)(F)F)c1)C2=O.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane?
The InChIKey is ULXLXJPXAVJOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O3.C2H6/c1-3-27(4-2)10-11-31-18-7-5-6-15-19(18)21(30)28(20(15)29)13-14-8-9-17(23)16(12-14)22(24,25)26;1-2/h5-9,12H,3-4,10-11,13H2,1-2H3;1-2H3.
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane?
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane has a molecular weight of 484.95 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane is sourced from PubChem (CID 144939541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).