4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione

C23H12Cl4F3NO2 — CID 54581616

IUPAC4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H12Cl4F3NO2/c24-17-15-16(18(25)20(27)19(17)26)22(33)31(21(15)32)14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)23(28,29)30/h1-3,6-10H,4-5H2
InChIKeyIYGVHLGRJAXJRB-UHFFFAOYSA-N
MW533.16 g/mol
LogP7.90
Rot. Bonds4

About 4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione (PubChem CID 54581616) has the molecular formula C23H12Cl4F3NO2 and a molecular weight of 533.16 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione
PubChem CID54581616
Molecular FormulaC23H12Cl4F3NO2
Molecular Weight533.16 g/mol
Exact Mass530.96
IUPAC Name4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H12Cl4F3NO2/c24-17-15-16(18(25)20(27)19(17)26)22(33)31(21(15)32)14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)23(28,29)30/h1-3,6-10H,4-5H2
InChIKeyIYGVHLGRJAXJRB-UHFFFAOYSA-N
XLogP7.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.16
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7-tetrachloro-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione
CID 53233695
3-chloro-4-[(4-chlorophenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 155806126
7,18-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,14,15,21,22,25,26-octachloro-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58194114
3,4-dimethyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2,5-dione
CID 71086534
2,8-dimethyl-5,11-bis[3-(trifluoromethyl)phenyl]-5,11-diaza-2,8-diarsatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
CID 102195126
1,2,3,4,5-pentachloro-6-[4-(trifluoromethyl)phenyl]benzene
CID 118809445
3-chloro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 30329371
1-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)pyridin-2-one
CID 151308963
(5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2261975
2-[3-(3-hydroxypropyl)phenyl]isoindole-1,3-dione
CID 90079550
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
6-[3-(trifluoromethyl)phenyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 3602715

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione (CID 54581616) is 4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione?
The InChIKey is IYGVHLGRJAXJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl4F3NO2/c24-17-15-16(18(25)20(27)19(17)26)22(33)31(21(15)32)14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)23(28,29)30/h1-3,6-10H,4-5H2.
What are the key properties of 4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione has a molecular weight of 533.16 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 54581616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).