ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate

C21H18N4O8 — CID 18697796

IUPACethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1C(=O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C21H18N4O8/c1-3-31-21(27)18-19(24(23-22-18)10-12-4-6-13(30-2)7-5-12)20(26)14-8-16-17(33-11-32-16)9-15(14)25(28)29/h4-9H,3,10-11H2,1-2H3
InChIKeyYCWITWRJUVCTLZ-UHFFFAOYSA-N
MW454.40 g/mol
LogP2.38
Rot. Bonds8

About ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate

ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate (PubChem CID 18697796) has the molecular formula C21H18N4O8 and a molecular weight of 454.40 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate
PubChem CID18697796
Molecular FormulaC21H18N4O8
Molecular Weight454.40 g/mol
Exact Mass454.11
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1C(=O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C21H18N4O8/c1-3-31-21(27)18-19(24(23-22-18)10-12-4-6-13(30-2)7-5-12)20(26)14-8-16-17(33-11-32-16)9-15(14)25(28)29/h4-9H,3,10-11H2,1-2H3
InChIKeyYCWITWRJUVCTLZ-UHFFFAOYSA-N
XLogP2.38
TPSA144.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate (CID 18697796) is ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1C(=O)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate?
The InChIKey is YCWITWRJUVCTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O8/c1-3-31-21(27)18-19(24(23-22-18)10-12-4-6-13(30-2)7-5-12)20(26)14-8-16-17(33-11-32-16)9-15(14)25(28)29/h4-9H,3,10-11H2,1-2H3.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate?
ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate has a molecular weight of 454.40 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate is sourced from PubChem (CID 18697796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).