5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione

C36H29F3N2O5 — CID 164725168

IUPAC5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
SMILESCc1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(C)c2C)C(F)(F)F)c(C)c1C
InChIInChI=1S/C36H29F3N2O5/c1-17-7-10-24(19(3)18(17)2)31(36(37,38)39)25-13-14-30(21(5)20(25)4)41-34(44)27-12-9-23(16-29(27)35(41)45)46-22-8-11-26-28(15-22)33(43)40(6)32(26)42/h7-16,31H,1-6H3
InChIKeyTVXFICFBAMOBSL-UHFFFAOYSA-N
MW626.63 g/mol
LogP7.74
Rot. Bonds5

About 5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione

5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione (PubChem CID 164725168) has the molecular formula C36H29F3N2O5 and a molecular weight of 626.63 g/mol. Its IUPAC name is 5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
PubChem CID164725168
Molecular FormulaC36H29F3N2O5
Molecular Weight626.63 g/mol
Exact Mass626.20
IUPAC Name5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
SMILESCc1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(C)c2C)C(F)(F)F)c(C)c1C
InChIInChI=1S/C36H29F3N2O5/c1-17-7-10-24(19(3)18(17)2)31(36(37,38)39)25-13-14-30(21(5)20(25)4)41-34(44)27-12-9-23(16-29(27)35(41)45)46-22-8-11-26-28(15-22)33(43)40(6)32(26)42/h7-16,31H,1-6H3
InChIKeyTVXFICFBAMOBSL-UHFFFAOYSA-N
XLogP7.74
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione with MolForge

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Related Compounds

[1,3-Dioxo-2-(3-propan-2-ylphenyl)isoindol-5-yl] 3-(4-aminophenyl)propanoate
CID 49798849
(3Z)-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]indol-2-one
CID 145992620
2-(2-Methyl-3-phenylphenyl)-5-phenylmethoxyisoindole-1,3-dione
CID 156771382
2-(2-Methyl-3-phenylphenyl)-5-[(4-propan-2-ylphenyl)methoxy]isoindole-1,3-dione
CID 156771389
2-(2-Methyl-3-phenylphenyl)-5-(2-oxopropoxy)isoindole-1,3-dione
CID 172470172
5-(4-Aminophenoxy)-2-[3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 4560233
5-(4-Aminophenoxy)-2-[2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 4560235
5,14-Dimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 44345325
10-Methyl-5,15-bis(phenylmethoxy)-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,8,12(16),13-heptaen-11-one
CID 44345388
[1,3-Dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl] 3-(4-aminophenyl)propanoate
CID 49799604
1-[(4-Phenylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]indole-2,3-dione
CID 52941695
1-[(4-Phenylphenyl)methyl]-5-[2-[2-(trifluoromethyl)phenyl]ethoxy]indole-2,3-dione
CID 52942909

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione (CID 164725168) is 5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione is Cc1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(C)c2C)C(F)(F)F)c(C)c1C.
What is the InChIKey of 5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?
The InChIKey is TVXFICFBAMOBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N2O5/c1-17-7-10-24(19(3)18(17)2)31(36(37,38)39)25-13-14-30(21(5)20(25)4)41-34(44)27-12-9-23(16-29(27)35(41)45)46-22-8-11-26-28(15-22)33(43)40(6)32(26)42/h7-16,31H,1-6H3.
What are the key properties of 5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione?
5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione has a molecular weight of 626.63 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,3-dimethyl-4-[2,2,2-trifluoro-1-(2,3,4-trimethylphenyl)ethyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione is sourced from PubChem (CID 164725168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).