methyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate

C19H26N4O5 — CID 166858442

IUPACmethyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate
SMILESCCONCC(C)c1cnn(-c2ccc(C)c(O/C(=C\OC)C(=O)OC)c2)n1
InChIInChI=1S/C19H26N4O5/c1-6-27-21-10-14(3)16-11-20-23(22-16)15-8-7-13(2)17(9-15)28-18(12-25-4)19(24)26-5/h7-9,11-12,14,21H,6,10H2,1-5H3/b18-12-
InChIKeyUCALLAMAGJBBTD-PDGQHHTCSA-N
MW390.44 g/mol
LogP2.26
Rot. Bonds10

About methyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate

methyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate (PubChem CID 166858442) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate
PubChem CID166858442
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Namemethyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate
SMILESCCONCC(C)c1cnn(-c2ccc(C)c(O/C(=C\OC)C(=O)OC)c2)n1
InChIInChI=1S/C19H26N4O5/c1-6-27-21-10-14(3)16-11-20-23(22-16)15-8-7-13(2)17(9-15)28-18(12-25-4)19(24)26-5/h7-9,11-12,14,21H,6,10H2,1-5H3/b18-12-
InChIKeyUCALLAMAGJBBTD-PDGQHHTCSA-N
XLogP2.26
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate (CID 166858442) is methyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate is CCONCC(C)c1cnn(-c2ccc(C)c(O/C(=C\OC)C(=O)OC)c2)n1.
What is the InChIKey of methyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate?
The InChIKey is UCALLAMAGJBBTD-PDGQHHTCSA-N. The full InChI is InChI=1S/C19H26N4O5/c1-6-27-21-10-14(3)16-11-20-23(22-16)15-8-7-13(2)17(9-15)28-18(12-25-4)19(24)26-5/h7-9,11-12,14,21H,6,10H2,1-5H3/b18-12-.
What are the key properties of methyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate?
methyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate has a molecular weight of 390.44 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[5-[4-[1-(ethoxyamino)propan-2-yl]triazol-2-yl]-2-methylphenoxy]-3-methoxyprop-2-enoate is sourced from PubChem (CID 166858442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).