5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane

C39H52F3N3O6 — CID 145162798

IUPAC5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane
SMILESCC.CC1(C)/C(=C\C=C2C(=O)N(CCCCCCO)C(=O)N(CCCCCCO)C2=O)N(CCOc2ccccc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C37H46F3N3O6.C2H6/c1-36(2)30-26-27(37(38,39)40)16-18-31(30)41(22-25-49-28-14-8-7-9-15-28)32(36)19-17-29-33(46)42(20-10-3-5-12-23-44)35(48)43(34(29)47)21-11-4-6-13-24-45;1-2/h7-9,14-19,26,44-45H,3-6,10-13,20-25H2,1-2H3;1-2H3/b32-19+;
InChIKeyILHDUBFFLOTYER-SOBPZFRWSA-N
MW715.85 g/mol
LogP7.61
Rot. Bonds17

About 5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane

5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane (PubChem CID 145162798) has the molecular formula C39H52F3N3O6 and a molecular weight of 715.85 g/mol. Its IUPAC name is 5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane.

Molecular Properties

Compound Name5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane
PubChem CID145162798
Molecular FormulaC39H52F3N3O6
Molecular Weight715.85 g/mol
Exact Mass715.38
IUPAC Name5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane
SMILESCC.CC1(C)/C(=C\C=C2C(=O)N(CCCCCCO)C(=O)N(CCCCCCO)C2=O)N(CCOc2ccccc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C37H46F3N3O6.C2H6/c1-36(2)30-26-27(37(38,39)40)16-18-31(30)41(22-25-49-28-14-8-7-9-15-28)32(36)19-17-29-33(46)42(20-10-3-5-12-23-44)35(48)43(34(29)47)21-11-4-6-13-24-45;1-2/h7-9,14-19,26,44-45H,3-6,10-13,20-25H2,1-2H3;1-2H3/b32-19+;
InChIKeyILHDUBFFLOTYER-SOBPZFRWSA-N
XLogP7.61
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.85
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile
CID 145162710
(5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 155248210
2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate
CID 58814585
5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145162737
(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 123460588
4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 163801963
2-[1-[5-[2-[(E)-2-(dimethylamino)ethenyl]-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-1-yl]pentyl]-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene-dimethylazanium
CID 158451739
(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 90243031
(3S)-3-hydroxy-5-methyl-3-(2-oxopropyl)-1-(3-phenoxypropyl)indol-2-one
CID 7444681
5,5-dimethyl-3-(4-phenoxybutyl)-1,3-oxazolidine-2,4-dione
CID 72893219
2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline
CID 145242643
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane?
The IUPAC name of 5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane (CID 145162798) is 5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane.
What is the SMILES notation for 5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane?
The canonical SMILES for 5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane is CC.CC1(C)/C(=C\C=C2C(=O)N(CCCCCCO)C(=O)N(CCCCCCO)C2=O)N(CCOc2ccccc2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane?
The InChIKey is ILHDUBFFLOTYER-SOBPZFRWSA-N. The full InChI is InChI=1S/C37H46F3N3O6.C2H6/c1-36(2)30-26-27(37(38,39)40)16-18-31(30)41(22-25-49-28-14-8-7-9-15-28)32(36)19-17-29-33(46)42(20-10-3-5-12-23-44)35(48)43(34(29)47)21-11-4-6-13-24-45;1-2/h7-9,14-19,26,44-45H,3-6,10-13,20-25H2,1-2H3;1-2H3/b32-19+;.
What are the key properties of 5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane?
5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane has a molecular weight of 715.85 g/mol, XLogP of 7.61, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane is sourced from PubChem (CID 145162798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).