[2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate

C28H38N2O5S2 — CID 58176373

IUPAC[2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C(=O)N(C)C)S2
InChIInChI=1S/C28H38N2O5S2/c1-7-11-13-18(9-3)26(32)34-21-15-16-22(35-27(33)19(10-4)14-12-8-2)24-23(21)36-28(37-24)20(17-29)25(31)30(5)6/h15-16,18-19H,7-14H2,1-6H3
InChIKeyIZTIOQGIRBEKEN-UHFFFAOYSA-N
MW546.76 g/mol
LogP6.95
Rot. Bonds13

About [2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate

[2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate (PubChem CID 58176373) has the molecular formula C28H38N2O5S2 and a molecular weight of 546.76 g/mol. Its IUPAC name is [2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
PubChem CID58176373
Molecular FormulaC28H38N2O5S2
Molecular Weight546.76 g/mol
Exact Mass546.22
IUPAC Name[2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C(=O)N(C)C)S2
InChIInChI=1S/C28H38N2O5S2/c1-7-11-13-18(9-3)26(32)34-21-15-16-22(35-27(33)19(10-4)14-12-8-2)24-23(21)36-28(37-24)20(17-29)25(31)30(5)6/h15-16,18-19H,7-14H2,1-6H3
InChIKeyIZTIOQGIRBEKEN-UHFFFAOYSA-N
XLogP6.95
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 59171635
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 168852365
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
[2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate
CID 168852408
phenyl 2-ethylhexanoate
CID 11106897
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
[2,6-bis(dicyanomethylidene)-8-(3-ethyl-2-oxoheptyl)-3,7-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl] 2-ethylhexanoate
CID 89082520
(3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate
CID 89176025
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799
N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide
CID 88895875
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511

Frequently Asked Questions

What is the IUPAC name of [2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
The IUPAC name of [2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate (CID 58176373) is [2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate.
What is the SMILES notation for [2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
The canonical SMILES for [2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1ccc(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C(=O)N(C)C)S2.
What is the InChIKey of [2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
The InChIKey is IZTIOQGIRBEKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5S2/c1-7-11-13-18(9-3)26(32)34-21-15-16-22(35-27(33)19(10-4)14-12-8-2)24-23(21)36-28(37-24)20(17-29)25(31)30(5)6/h15-16,18-19H,7-14H2,1-6H3.
What are the key properties of [2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
[2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate has a molecular weight of 546.76 g/mol, XLogP of 6.95, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate is sourced from PubChem (CID 58176373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).