5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C20H18N4O8 — CID 18937663

IUPAC5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOCOc1ccc([N+](=O)[O-])c(C(=O)c2c(C(=O)O)nnn2Cc2ccc(OC)cc2)c1
InChIInChI=1S/C20H18N4O8/c1-30-11-32-14-7-8-16(24(28)29)15(9-14)19(25)18-17(20(26)27)21-22-23(18)10-12-3-5-13(31-2)6-4-12/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKeyFKVQDNBUHRPMQL-UHFFFAOYSA-N
MW442.38 g/mol
LogP2.16
Rot. Bonds10

About 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 18937663) has the molecular formula C20H18N4O8 and a molecular weight of 442.38 g/mol. Its IUPAC name is 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID18937663
Molecular FormulaC20H18N4O8
Molecular Weight442.38 g/mol
Exact Mass442.11
IUPAC Name5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOCOc1ccc([N+](=O)[O-])c(C(=O)c2c(C(=O)O)nnn2Cc2ccc(OC)cc2)c1
InChIInChI=1S/C20H18N4O8/c1-30-11-32-14-7-8-16(24(28)29)15(9-14)19(25)18-17(20(26)27)21-22-23(18)10-12-3-5-13(31-2)6-4-12/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKeyFKVQDNBUHRPMQL-UHFFFAOYSA-N
XLogP2.16
TPSA155.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 18937742
5-(4,5-dimethyl-2-nitrobenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937673
ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate
CID 18697796
ethyl 5-[hydroxy-[4-(methoxymethoxy)-2-nitrophenyl]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 18937764
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937579
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid
CID 18937617
dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319

Frequently Asked Questions

What is the IUPAC name of 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 18937663) is 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COCOc1ccc([N+](=O)[O-])c(C(=O)c2c(C(=O)O)nnn2Cc2ccc(OC)cc2)c1.
What is the InChIKey of 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is FKVQDNBUHRPMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O8/c1-30-11-32-14-7-8-16(24(28)29)15(9-14)19(25)18-17(20(26)27)21-22-23(18)10-12-3-5-13(31-2)6-4-12/h3-9H,10-11H2,1-2H3,(H,26,27).
What are the key properties of 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 442.38 g/mol, XLogP of 2.16, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 18937663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).