2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

C47H32F6N2O6 — CID 58704518

IUPAC2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccc(Oc5cccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)c5)cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C47H32F6N2O6/c1-25-8-16-33(39(20-25)46(48,49)50)34-17-11-28(22-40(34)47(51,52)53)55-43(58)36-19-15-32(24-38(36)44(55)59)61-30-7-5-6-27(21-30)45(2,3)26-9-12-29(13-10-26)60-31-14-18-35-37(23-31)42(57)54(4)41(35)56/h5-24H,1-4H3
InChIKeyHQDQEHUYVAVCCY-UHFFFAOYSA-N
MW834.77 g/mol
LogP11.64
Rot. Bonds8

About 2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 58704518) has the molecular formula C47H32F6N2O6 and a molecular weight of 834.77 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
PubChem CID58704518
Molecular FormulaC47H32F6N2O6
Molecular Weight834.77 g/mol
Exact Mass834.22
IUPAC Name2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccc(Oc5cccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)c5)cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C47H32F6N2O6/c1-25-8-16-33(39(20-25)46(48,49)50)34-17-11-28(22-40(34)47(51,52)53)55-43(58)36-19-15-32(24-38(36)44(55)59)61-30-7-5-6-27(21-30)45(2,3)26-9-12-29(13-10-26)60-31-14-18-35-37(23-31)42(57)54(4)41(35)56/h5-24H,1-4H3
InChIKeyHQDQEHUYVAVCCY-UHFFFAOYSA-N
XLogP11.64
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.77
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione with MolForge

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Related Compounds

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
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
5,5'-(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)bis[2-(4-phenoxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 45926778
2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane
CID 139055727
2-(4-{4-[1-{4-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenoxy]phenyl}-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phenoxy}phenyl)-1H-isoindole-1,3(2H)-dione
CID 9540274
1-[(2,4-Dimethylphenyl)methyl]-6-[4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11592554
1-[4-[4-(1'-methylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 18694239
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 18714643
2-Methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 18730833
2-Methyl-5-[2-[3-[3-[3-methyl-5-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 18730834

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (CID 58704518) is 2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is Cc1ccc(-c2ccc(N3C(=O)c4ccc(Oc5cccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6)c5)cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The InChIKey is HQDQEHUYVAVCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32F6N2O6/c1-25-8-16-33(39(20-25)46(48,49)50)34-17-11-28(22-40(34)47(51,52)53)55-43(58)36-19-15-32(24-38(36)44(55)59)61-30-7-5-6-27(21-30)45(2,3)26-9-12-29(13-10-26)60-31-14-18-35-37(23-31)42(57)54(4)41(35)56/h5-24H,1-4H3.
What are the key properties of 2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 834.77 g/mol, XLogP of 11.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-[3-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 58704518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).