5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione

C43H39F6NO5 — CID 163553782

IUPAC5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione
SMILESCCC(C)(C)c1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)[C@H](CCC(C)(C)C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1
InChIInChI=1S/C43H39F6NO5/c1-7-40(5,6)24-8-14-28(15-9-24)55-29-16-12-27(13-17-29)50-37(53)31-19-11-26(23-34(31)38(50)54)41(42(44,45)46,43(47,48)49)25-10-18-30-33(22-25)36(52)32(35(30)51)20-21-39(2,3)4/h8-19,22-23,32H,7,20-21H2,1-6H3/t32-/m1/s1
InChIKeyFLHRXLKTIKNPSD-JGCGQSQUSA-N
MW763.78 g/mol
LogP11.20
Rot. Bonds9

About 5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione

5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione (PubChem CID 163553782) has the molecular formula C43H39F6NO5 and a molecular weight of 763.78 g/mol. Its IUPAC name is 5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione
PubChem CID163553782
Molecular FormulaC43H39F6NO5
Molecular Weight763.78 g/mol
Exact Mass763.27
IUPAC Name5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione
SMILESCCC(C)(C)c1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)[C@H](CCC(C)(C)C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1
InChIInChI=1S/C43H39F6NO5/c1-7-40(5,6)24-8-14-28(15-9-24)55-29-16-12-27(13-17-29)50-37(53)31-19-11-26(23-34(31)38(50)54)41(42(44,45)46,43(47,48)49)25-10-18-30-33(22-25)36(52)32(35(30)51)20-21-39(2,3)4/h8-19,22-23,32H,7,20-21H2,1-6H3/t32-/m1/s1
InChIKeyFLHRXLKTIKNPSD-JGCGQSQUSA-N
XLogP11.20
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.78
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5,5'-(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)bis[2-(4-phenoxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 45926778
3,9-Bis(4-methoxyphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione
CID 102264400
3,9-Bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile
CID 102264404
3,9-Bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile
CID 102264405
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
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate
CID 154709507
5-(4-methoxyphenyl)-N-(4-trifluoromethylphenyl)phthalimide
CID 167530571
2'-fluoro-6-methoxy-8'-methyl-6'H-spiro[indene-2,12'-indolo[1,2-b]isoquinoline]-1,6'(3H)-dione
CID 172635644
4-(15-Methyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl benzoate (non-preferred name)
CID 2905826
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione (CID 163553782) is 5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione is CCC(C)(C)c1ccc(Oc2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)[C@H](CCC(C)(C)C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1.
What is the InChIKey of 5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione?
The InChIKey is FLHRXLKTIKNPSD-JGCGQSQUSA-N. The full InChI is InChI=1S/C43H39F6NO5/c1-7-40(5,6)24-8-14-28(15-9-24)55-29-16-12-27(13-17-29)50-37(53)31-19-11-26(23-34(31)38(50)54)41(42(44,45)46,43(47,48)49)25-10-18-30-33(22-25)36(52)32(35(30)51)20-21-39(2,3)4/h8-19,22-23,32H,7,20-21H2,1-6H3/t32-/m1/s1.
What are the key properties of 5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione?
5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione has a molecular weight of 763.78 g/mol, XLogP of 11.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 163553782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).