Nicotinic acid, diester with 2,4'-dihydroxy-3'-methoxyacetophenone

HCID 209355

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Basic information

CAS: 19767-90-9
Standard SMILES: COc1cc(C(=O)COC(=O)c2cccnc2)ccc1OC(=O)c1cccnc1
InChIKey: LIBWKUORUVCMDA-UHFFFAOYSA-N
Molecular formula: C21H16N2O6
Average molar mass: 392.4 g/mol
Monoisotopic mass: 392.10083623

Names & identifiers

Preferred name: Nicotinic acid, diester with 2,4'-dihydroxy-3'-methoxyacetophenone
IUPAC: [2-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-2-oxoethyl] pyridine-3-carboxylate

Names & synonyms

BRN 0457681alpha,4-Dinicotinoyloxy-3-methoxyacetophenoneNicotinic acid, diester with 2,4'-dihydroxy-3'-methoxyacetophenone19767-90-9DTXSID701734575-22-02-00070 (Beilstein Handbook Reference)RefChem:365667DTXCID20959482-Methoxy-4-{[(pyridine-3-carbonyl)oxy]acetyl}phenyl pyridine-3-carboxylate

Database identifiers

CAS: 19767-90-9
PubChem CID: 209355
DTXSID: DTXSID70173457

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 105 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 9
Heavy atoms: 29
Formal charge: 0
Complexity: 584

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