3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate

C35H50N2O8S2 — CID 167239986

IUPAC3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate
SMILESCc1cc(OCCCCCCCCC(=O)OCCCO)c2c(c1OCCCCCCCCC(=O)OCCCO)SC(=C(C#N)C#N)S2
InChIInChI=1S/C35H50N2O8S2/c1-27-24-29(42-20-12-8-4-2-6-10-16-30(40)43-22-14-18-38)33-34(47-35(46-33)28(25-36)26-37)32(27)45-21-13-9-5-3-7-11-17-31(41)44-23-15-19-39/h24,38-39H,2-23H2,1H3
InChIKeyDXTMYRKREPVSAH-UHFFFAOYSA-N
MW690.93 g/mol
LogP7.52
Rot. Bonds26

About 3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate

3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate (PubChem CID 167239986) has the molecular formula C35H50N2O8S2 and a molecular weight of 690.93 g/mol. Its IUPAC name is 3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate.

Molecular Properties

Compound Name3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate
PubChem CID167239986
Molecular FormulaC35H50N2O8S2
Molecular Weight690.93 g/mol
Exact Mass690.30
IUPAC Name3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate
SMILESCc1cc(OCCCCCCCCC(=O)OCCCO)c2c(c1OCCCCCCCCC(=O)OCCCO)SC(=C(C#N)C#N)S2
InChIInChI=1S/C35H50N2O8S2/c1-27-24-29(42-20-12-8-4-2-6-10-16-30(40)43-22-14-18-38)33-34(47-35(46-33)28(25-36)26-37)32(27)45-21-13-9-5-3-7-11-17-31(41)44-23-15-19-39/h24,38-39H,2-23H2,1H3
InChIKeyDXTMYRKREPVSAH-UHFFFAOYSA-N
XLogP7.52
TPSA159.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate
CID 170016927
1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 166506068
4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate
CID 176804746
[2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate
CID 168852408
4-O-[4-[[5-tert-butyl-4-[4-[4-[6-(3-chloropropanoyloxy)hexoxycarbonyl]cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-[6-(3-chloropropanoyloxy)hexyl] cyclohexane-1,4-dicarboxylate
CID 146262610
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate
CID 176804742
(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
CID 135019487
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate?
The IUPAC name of 3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate (CID 167239986) is 3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate.
What is the SMILES notation for 3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate?
The canonical SMILES for 3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate is Cc1cc(OCCCCCCCCC(=O)OCCCO)c2c(c1OCCCCCCCCC(=O)OCCCO)SC(=C(C#N)C#N)S2.
What is the InChIKey of 3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate?
The InChIKey is DXTMYRKREPVSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O8S2/c1-27-24-29(42-20-12-8-4-2-6-10-16-30(40)43-22-14-18-38)33-34(47-35(46-33)28(25-36)26-37)32(27)45-21-13-9-5-3-7-11-17-31(41)44-23-15-19-39/h24,38-39H,2-23H2,1H3.
What are the key properties of 3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate?
3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate has a molecular weight of 690.93 g/mol, XLogP of 7.52, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate is sourced from PubChem (CID 167239986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).