methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate

C23H23N3O4 — CID 76870411

IUPACmethyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCCCC2OC(=O)C=Cc2cccc3ccccc23)nn1
InChIInChI=1S/C23H23N3O4/c1-29-23(28)19-15-26(25-24-19)20-11-4-5-12-21(20)30-22(27)14-13-17-9-6-8-16-7-2-3-10-18(16)17/h2-3,6-10,13-15,20-21H,4-5,11-12H2,1H3
InChIKeyDZWXDHVZWOEQHA-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.96
Rot. Bonds5

About methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate

methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate (PubChem CID 76870411) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate
PubChem CID76870411
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Namemethyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCCCC2OC(=O)C=Cc2cccc3ccccc23)nn1
InChIInChI=1S/C23H23N3O4/c1-29-23(28)19-15-26(25-24-19)20-11-4-5-12-21(20)30-22(27)14-13-17-9-6-8-16-7-2-3-10-18(16)17/h2-3,6-10,13-15,20-21H,4-5,11-12H2,1H3
InChIKeyDZWXDHVZWOEQHA-UHFFFAOYSA-N
XLogP3.96
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate (CID 76870411) is methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate is COC(=O)c1cn(C2CCCCC2OC(=O)C=Cc2cccc3ccccc23)nn1.
What is the InChIKey of methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate?
The InChIKey is DZWXDHVZWOEQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-29-23(28)19-15-26(25-24-19)20-11-4-5-12-21(20)30-22(27)14-13-17-9-6-8-16-7-2-3-10-18(16)17/h2-3,6-10,13-15,20-21H,4-5,11-12H2,1H3.
What are the key properties of methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate?
methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate is sourced from PubChem (CID 76870411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).