ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C22H22N4O8 — CID 18937742

IUPACethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2cc(OCOC)ccc2[N+](=O)[O-])nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C22H22N4O8/c1-4-33-22(28)20-19(23-24-25(20)12-14-5-7-15(32-3)8-6-14)21(27)17-11-16(34-13-31-2)9-10-18(17)26(29)30/h5-11H,4,12-13H2,1-3H3
InChIKeyYBMFLJDIPIUPGR-UHFFFAOYSA-N
MW470.44 g/mol
LogP2.63
Rot. Bonds11

About ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 18937742) has the molecular formula C22H22N4O8 and a molecular weight of 470.44 g/mol. Its IUPAC name is ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID18937742
Molecular FormulaC22H22N4O8
Molecular Weight470.44 g/mol
Exact Mass470.14
IUPAC Nameethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2cc(OCOC)ccc2[N+](=O)[O-])nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C22H22N4O8/c1-4-33-22(28)20-19(23-24-25(20)12-14-5-7-15(32-3)8-6-14)21(27)17-11-16(34-13-31-2)9-10-18(17)26(29)30/h5-11H,4,12-13H2,1-3H3
InChIKeyYBMFLJDIPIUPGR-UHFFFAOYSA-N
XLogP2.63
TPSA144.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 18937742) is ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1c(C(=O)c2cc(OCOC)ccc2[N+](=O)[O-])nnn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is YBMFLJDIPIUPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O8/c1-4-33-22(28)20-19(23-24-25(20)12-14-5-7-15(32-3)8-6-14)21(27)17-11-16(34-13-31-2)9-10-18(17)26(29)30/h5-11H,4,12-13H2,1-3H3.
What are the key properties of ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 470.44 g/mol, XLogP of 2.63, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 18937742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).