methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate

C20H15BrN4O3 — CID 91063507

IUPACmethyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc(-c2ccccc2OCc2ccccc2)c1N=[N+]=[N-]
InChIInChI=1S/C20H15BrN4O3/c1-27-20(26)15-11-17(21)23-18(19(15)24-25-22)14-9-5-6-10-16(14)28-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3
InChIKeyWSNYWZMSOMHNRJ-UHFFFAOYSA-N
MW439.27 g/mol
LogP5.82
Rot. Bonds6

About methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate

methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate (PubChem CID 91063507) has the molecular formula C20H15BrN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate
PubChem CID91063507
Molecular FormulaC20H15BrN4O3
Molecular Weight439.27 g/mol
Exact Mass438.03
IUPAC Namemethyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc(-c2ccccc2OCc2ccccc2)c1N=[N+]=[N-]
InChIInChI=1S/C20H15BrN4O3/c1-27-20(26)15-11-17(21)23-18(19(15)24-25-22)14-9-5-6-10-16(14)28-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3
InChIKeyWSNYWZMSOMHNRJ-UHFFFAOYSA-N
XLogP5.82
TPSA97.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.27
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 4-azido-3-bromo-5-phenylmethoxybenzoate
CID 169325430
methyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate
CID 86663032
methyl 3-amino-6-bromo-2-(4-phenylmethoxyphenyl)pyridine-4-carboxylate
CID 86663009
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
methyl 3-bromo-8-phenylmethoxynaphthalene-1-carboxylate
CID 172528451
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 6-bromo-4-phenylmethoxyquinoline-2-carboxylate
CID 121351499
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate
CID 159523524
methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate
CID 67882728
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964

Frequently Asked Questions

What is the IUPAC name of methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate?
The IUPAC name of methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate (CID 91063507) is methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate is COC(=O)c1cc(Br)nc(-c2ccccc2OCc2ccccc2)c1N=[N+]=[N-].
What is the InChIKey of methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate?
The InChIKey is WSNYWZMSOMHNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3/c1-27-20(26)15-11-17(21)23-18(19(15)24-25-22)14-9-5-6-10-16(14)28-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3.
What are the key properties of methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate?
methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate has a molecular weight of 439.27 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate is sourced from PubChem (CID 91063507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).