[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate

C32H40N2O4S2 — CID 89027883

IUPAC[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCC)CC3)c3c2SC(=C(C#N)C#N)S3)CC1
InChIInChI=1S/C32H40N2O4S2/c1-3-5-7-21-9-13-23(14-10-21)30(35)37-26-17-18-27(29-28(26)39-32(40-29)25(19-33)20-34)38-31(36)24-15-11-22(12-16-24)8-6-4-2/h17-18,21-24H,3-16H2,1-2H3
InChIKeyTZLLIYZVWHTAFC-UHFFFAOYSA-N
MW580.82 g/mol
LogP8.95
Rot. Bonds10

About [4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate

[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate (PubChem CID 89027883) has the molecular formula C32H40N2O4S2 and a molecular weight of 580.82 g/mol. Its IUPAC name is [4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate
PubChem CID89027883
Molecular FormulaC32H40N2O4S2
Molecular Weight580.82 g/mol
Exact Mass580.24
IUPAC Name[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCC)CC3)c3c2SC(=C(C#N)C#N)S3)CC1
InChIInChI=1S/C32H40N2O4S2/c1-3-5-7-21-9-13-23(14-10-21)30(35)37-26-17-18-27(29-28(26)39-32(40-29)25(19-33)20-34)38-31(36)24-15-11-22(12-16-24)8-6-4-2/h17-18,21-24H,3-16H2,1-2H3
InChIKeyTZLLIYZVWHTAFC-UHFFFAOYSA-N
XLogP8.95
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.82
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
CID 558255
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 59171635
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 19765481
[7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate
CID 88877163
(2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate
CID 19207032
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 139656979

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate (CID 89027883) is [4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCC)CC3)c3c2SC(=C(C#N)C#N)S3)CC1.
What is the InChIKey of [4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is TZLLIYZVWHTAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4S2/c1-3-5-7-21-9-13-23(14-10-21)30(35)37-26-17-18-27(29-28(26)39-32(40-29)25(19-33)20-34)38-31(36)24-15-11-22(12-16-24)8-6-4-2/h17-18,21-24H,3-16H2,1-2H3.
What are the key properties of [4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate?
[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 580.82 g/mol, XLogP of 8.95, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 89027883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).