[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate

C36H49NO6S2 — CID 89222161

IUPAC[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate
SMILESCCCCOC(=O)/C(C#N)=C1\Sc2c(OC(=O)CCCC(C)C3CCC(C)CC3)ccc(OC(=O)C3CCC(CC)CC3)c2S1
InChIInChI=1S/C36H49NO6S2/c1-5-7-21-41-35(40)28(22-37)36-44-32-29(42-31(38)10-8-9-24(4)26-15-11-23(3)12-16-26)19-20-30(33(32)45-36)43-34(39)27-17-13-25(6-2)14-18-27/h19-20,23-27H,5-18,21H2,1-4H3/b36-28+
InChIKeyLSQNRZAUMPWHJD-FDEZRRJOSA-N
MW655.92 g/mol
LogP9.62
Rot. Bonds13

About [(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate

[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate (PubChem CID 89222161) has the molecular formula C36H49NO6S2 and a molecular weight of 655.92 g/mol. Its IUPAC name is [(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate
PubChem CID89222161
Molecular FormulaC36H49NO6S2
Molecular Weight655.92 g/mol
Exact Mass655.30
IUPAC Name[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate
SMILESCCCCOC(=O)/C(C#N)=C1\Sc2c(OC(=O)CCCC(C)C3CCC(C)CC3)ccc(OC(=O)C3CCC(CC)CC3)c2S1
InChIInChI=1S/C36H49NO6S2/c1-5-7-21-41-35(40)28(22-37)36-44-32-29(42-31(38)10-8-9-24(4)26-15-11-23(3)12-16-26)19-20-30(33(32)45-36)43-34(39)27-17-13-25(6-2)14-18-27/h19-20,23-27H,5-18,21H2,1-4H3/b36-28+
InChIKeyLSQNRZAUMPWHJD-FDEZRRJOSA-N
XLogP9.62
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.92
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of [(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate (CID 89222161) is [(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for [(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for [(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate is CCCCOC(=O)/C(C#N)=C1\Sc2c(OC(=O)CCCC(C)C3CCC(C)CC3)ccc(OC(=O)C3CCC(CC)CC3)c2S1.
What is the InChIKey of [(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate?
The InChIKey is LSQNRZAUMPWHJD-FDEZRRJOSA-N. The full InChI is InChI=1S/C36H49NO6S2/c1-5-7-21-41-35(40)28(22-37)36-44-32-29(42-31(38)10-8-9-24(4)26-15-11-23(3)12-16-26)19-20-30(33(32)45-36)43-34(39)27-17-13-25(6-2)14-18-27/h19-20,23-27H,5-18,21H2,1-4H3/b36-28+.
What are the key properties of [(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate?
[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate has a molecular weight of 655.92 g/mol, XLogP of 9.62, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 89222161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).