tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate

C19H21N3O5 — CID 45109190

IUPACtert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate
SMILESCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)OC(C)(C)C
InChIInChI=1S/C19H21N3O5/c1-19(2,3)27-18(24)26-15-6-5-13(11-16(15)25-4)12-21-22-17(23)14-7-9-20-10-8-14/h5-12H,1-4H3,(H,22,23)/b21-12+
InChIKeyBHOCJPYCXUMTNW-CIAFOILYSA-N
MW371.39 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate

tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate (PubChem CID 45109190) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate
PubChem CID45109190
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Nametert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate
SMILESCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)OC(C)(C)C
InChIInChI=1S/C19H21N3O5/c1-19(2,3)27-18(24)26-15-6-5-13(11-16(15)25-4)12-21-22-17(23)14-7-9-20-10-8-14/h5-12H,1-4H3,(H,22,23)/b21-12+
InChIKeyBHOCJPYCXUMTNW-CIAFOILYSA-N
XLogP3.17
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methyl carbonate
CID 3373478
[2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate
CID 9074890
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 4011068
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 2690726
[2-methoxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate
CID 9015267
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;methanol
CID 139073608
N-[(3-chloro-4-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 870831
N-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 110514701
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6894142
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6321940
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-4-carboxamide;N-[(E)-2-(4-methoxyphenyl)ethenyl]formamide
CID 87141318
[2,6-dimethoxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate
CID 5402661

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate?
The IUPAC name of tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate (CID 45109190) is tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate is COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate?
The InChIKey is BHOCJPYCXUMTNW-CIAFOILYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-19(2,3)27-18(24)26-15-6-5-13(11-16(15)25-4)12-21-22-17(23)14-7-9-20-10-8-14/h5-12H,1-4H3,(H,22,23)/b21-12+.
What are the key properties of tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate?
tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate has a molecular weight of 371.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate is sourced from PubChem (CID 45109190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).