[2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate

C18H20N2O6 — CID 6910011

IUPAC[2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N/NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccco1
InChIInChI=1S/C18H20N2O6/c1-18(2,3)26-17(22)20-19-11-12-7-8-13(15(10-12)23-4)25-16(21)14-6-5-9-24-14/h5-11H,1-4H3,(H,20,22)/b19-11+
InChIKeyWTJHAOWWXNJAOQ-YBFXNURJSA-N
MW360.37 g/mol
LogP3.37
Rot. Bonds5

About [2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 6910011) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID6910011
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name[2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N/NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccco1
InChIInChI=1S/C18H20N2O6/c1-18(2,3)26-17(22)20-19-11-12-7-8-13(15(10-12)23-4)25-16(21)14-6-5-9-24-14/h5-11H,1-4H3,(H,20,22)/b19-11+
InChIKeyWTJHAOWWXNJAOQ-YBFXNURJSA-N
XLogP3.37
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.37
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

[4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1035543
[2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate
CID 9074890
[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate
CID 23822868
4-[(2Z)-2-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 9013237
[4-[(E)-[(2,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6901989
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381
[4-[(Z)-[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6012104
[4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5458091
[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3967921
[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 5335047
[4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6058584
[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5151855

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 6910011) is [2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate is COc1cc(/C=N/NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is WTJHAOWWXNJAOQ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-18(2,3)26-17(22)20-19-11-12-7-8-13(15(10-12)23-4)25-16(21)14-6-5-9-24-14/h5-11H,1-4H3,(H,20,22)/b19-11+.
What are the key properties of [2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 6910011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).