methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate

C19H27N3O3 — CID 142088590

IUPACmethyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate
SMILESCOC(=O)c1c(/C=C/C2NNCN2C2CCCCC2)cccc1OC
InChIInChI=1S/C19H27N3O3/c1-24-16-10-6-7-14(18(16)19(23)25-2)11-12-17-21-20-13-22(17)15-8-4-3-5-9-15/h6-7,10-12,15,17,20-21H,3-5,8-9,13H2,1-2H3/b12-11+
InChIKeyQYCIRZXCAUKMDR-VAWYXSNFSA-N
MW345.44 g/mol
LogP2.52
Rot. Bonds5

About methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate

methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate (PubChem CID 142088590) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate
PubChem CID142088590
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate
SMILESCOC(=O)c1c(/C=C/C2NNCN2C2CCCCC2)cccc1OC
InChIInChI=1S/C19H27N3O3/c1-24-16-10-6-7-14(18(16)19(23)25-2)11-12-17-21-20-13-22(17)15-8-4-3-5-9-15/h6-7,10-12,15,17,20-21H,3-5,8-9,13H2,1-2H3/b12-11+
InChIKeyQYCIRZXCAUKMDR-VAWYXSNFSA-N
XLogP2.52
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate with MolForge

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Related Compounds

methyl 2-formyl-6-methoxybenzoate
CID 12730360
methyl 2-methoxy-6-(2-thiophen-2-ylethenyl)benzoate
CID 75210644
methyl 2-[(E)-2-(2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxybenzoate
CID 46735402
2-[(E)-2-(2-methoxyphenyl)ethenyl]azepane
CID 104703913
methyl 2-methoxy-6-pentadec-1-enylbenzoate
CID 68929291
cycloheptyl-(2,6-dimethoxyphenyl)methanone
CID 116810005
methyl 2-iodo-6-methoxybenzoate
CID 91882308
dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate
CID 10504659
1-cyclohexyl-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135676379
N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylamino]benzamide
CID 4923184
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 135532188
methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate
CID 46735447

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate?
The IUPAC name of methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate (CID 142088590) is methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate.
What is the SMILES notation for methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate?
The canonical SMILES for methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate is COC(=O)c1c(/C=C/C2NNCN2C2CCCCC2)cccc1OC.
What is the InChIKey of methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate?
The InChIKey is QYCIRZXCAUKMDR-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-24-16-10-6-7-14(18(16)19(23)25-2)11-12-17-21-20-13-22(17)15-8-4-3-5-9-15/h6-7,10-12,15,17,20-21H,3-5,8-9,13H2,1-2H3/b12-11+.
What are the key properties of methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate?
methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate has a molecular weight of 345.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(4-cyclohexyl-1,2,4-triazolidin-3-yl)ethenyl]-6-methoxybenzoate is sourced from PubChem (CID 142088590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).