2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione

C21H20ClF3N2O4 — CID 57406473

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione
SMILESCCOc1ccc(OCCN(C)C)c2c1C(=O)N(c1ccc(Cl)c(C(F)(F)F)c1)C2=O
InChIInChI=1S/C21H20ClF3N2O4/c1-4-30-15-7-8-16(31-10-9-26(2)3)18-17(15)19(28)27(20(18)29)12-5-6-14(22)13(11-12)21(23,24)25/h5-8,11H,4,9-10H2,1-3H3
InChIKeyUEYYTVXUXBKIHO-UHFFFAOYSA-N
MW456.85 g/mol
LogP4.50
Rot. Bonds7

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione

2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione (PubChem CID 57406473) has the molecular formula C21H20ClF3N2O4 and a molecular weight of 456.85 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione
PubChem CID57406473
Molecular FormulaC21H20ClF3N2O4
Molecular Weight456.85 g/mol
Exact Mass456.11
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione
SMILESCCOc1ccc(OCCN(C)C)c2c1C(=O)N(c1ccc(Cl)c(C(F)(F)F)c1)C2=O
InChIInChI=1S/C21H20ClF3N2O4/c1-4-30-15-7-8-16(31-10-9-26(2)3)18-17(15)19(28)27(20(18)29)12-5-6-14(22)13(11-12)21(23,24)25/h5-8,11H,4,9-10H2,1-3H3
InChIKeyUEYYTVXUXBKIHO-UHFFFAOYSA-N
XLogP4.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione
CID 118429123
2-[4-ethoxy-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516160
2-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dimethoxyisoindole-1,3-dione
CID 1307065
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide;2-ethoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 161187250
3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584624
1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 3729076
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(diethylamino)ethoxy]isoindole-1,3-dione;ethane
CID 144939541
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(N-methylanilino)-4-phenylpyrrole-2,5-dione
CID 110560426
(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840682
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 162589205
(3aR,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1005426

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione (CID 57406473) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione is CCOc1ccc(OCCN(C)C)c2c1C(=O)N(c1ccc(Cl)c(C(F)(F)F)c1)C2=O.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione?
The InChIKey is UEYYTVXUXBKIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O4/c1-4-30-15-7-8-16(31-10-9-26(2)3)18-17(15)19(28)27(20(18)29)12-5-6-14(22)13(11-12)21(23,24)25/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione?
2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione has a molecular weight of 456.85 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(dimethylamino)ethoxy]-7-ethoxyisoindole-1,3-dione is sourced from PubChem (CID 57406473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).