[2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate

C19H21N3O5 — CID 9074890

IUPAC[2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate
SMILESCOc1cc(/C=N\NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccncc1
InChIInChI=1S/C19H21N3O5/c1-19(2,3)27-18(24)22-21-12-13-5-6-15(16(11-13)25-4)26-17(23)14-7-9-20-10-8-14/h5-12H,1-4H3,(H,22,24)/b21-12-
InChIKeyAWVHBNSRGMYSBK-MTJSOVHGSA-N
MW371.39 g/mol
LogP3.17
Rot. Bonds5

About [2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate

[2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate (PubChem CID 9074890) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate
PubChem CID9074890
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate
SMILESCOc1cc(/C=N\NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccncc1
InChIInChI=1S/C19H21N3O5/c1-19(2,3)27-18(24)22-21-12-13-5-6-15(16(11-13)25-4)26-17(23)14-7-9-20-10-8-14/h5-12H,1-4H3,(H,22,24)/b21-12-
InChIKeyAWVHBNSRGMYSBK-MTJSOVHGSA-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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate
CID 45109190
[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-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3967921
[2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6910011
[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] pyridine-4-carboxylate
CID 9211835
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methyl carbonate
CID 3373478
[2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3730694
tert-butyl N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]carbamate
CID 9074914
[2-methoxy-4-[(methoxycarbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 3350577
[2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate
CID 881723
[2-methoxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate
CID 9015267

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate?
The IUPAC name of [2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate (CID 9074890) is [2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate?
The canonical SMILES for [2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate is COc1cc(/C=N\NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccncc1.
What is the InChIKey of [2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate?
The InChIKey is AWVHBNSRGMYSBK-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-19(2,3)27-18(24)22-21-12-13-5-6-15(16(11-13)25-4)26-17(23)14-7-9-20-10-8-14/h5-12H,1-4H3,(H,22,24)/b21-12-.
What are the key properties of [2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate?
[2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate 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 [2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 9074890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).