[2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate

C31H39NO7S2 — CID 118361824

IUPAC[2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
SMILESCOC(C)CCOC(=O)C(C#N)=C1Sc2c(OC(=O)C3CCC(C)CC3)ccc(OC(=O)C3CCC(C)CC3)c2S1
InChIInChI=1S/C31H39NO7S2/c1-18-5-9-21(10-6-18)28(33)38-24-13-14-25(39-29(34)22-11-7-19(2)8-12-22)27-26(24)40-31(41-27)23(17-32)30(35)37-16-15-20(3)36-4/h13-14,18-22H,5-12,15-16H2,1-4H3
InChIKeyGTXMYXOUKZTWQE-UHFFFAOYSA-N
MW601.79 g/mol
LogP7.05
Rot. Bonds9

About [2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate

[2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate (PubChem CID 118361824) has the molecular formula C31H39NO7S2 and a molecular weight of 601.79 g/mol. Its IUPAC name is [2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
PubChem CID118361824
Molecular FormulaC31H39NO7S2
Molecular Weight601.79 g/mol
Exact Mass601.22
IUPAC Name[2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
SMILESCOC(C)CCOC(=O)C(C#N)=C1Sc2c(OC(=O)C3CCC(C)CC3)ccc(OC(=O)C3CCC(C)CC3)c2S1
InChIInChI=1S/C31H39NO7S2/c1-18-5-9-21(10-6-18)28(33)38-24-13-14-25(39-29(34)22-11-7-19(2)8-12-22)27-26(24)40-31(41-27)23(17-32)30(35)37-16-15-20(3)36-4/h13-14,18-22H,5-12,15-16H2,1-4H3
InChIKeyGTXMYXOUKZTWQE-UHFFFAOYSA-N
XLogP7.05
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of [2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate (CID 118361824) is [2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate is COC(C)CCOC(=O)C(C#N)=C1Sc2c(OC(=O)C3CCC(C)CC3)ccc(OC(=O)C3CCC(C)CC3)c2S1.
What is the InChIKey of [2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is GTXMYXOUKZTWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO7S2/c1-18-5-9-21(10-6-18)28(33)38-24-13-14-25(39-29(34)22-11-7-19(2)8-12-22)27-26(24)40-31(41-27)23(17-32)30(35)37-16-15-20(3)36-4/h13-14,18-22H,5-12,15-16H2,1-4H3.
What are the key properties of [2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate?
[2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 601.79 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-cyano-2-(3-methoxybutoxy)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 118361824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).