[2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C20H15N3O7 — CID 6893461

IUPAC[2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C20H15N3O7/c1-28-18-10-13(7-8-16(18)30-20(25)17-6-3-9-29-17)12-21-22-19(24)14-4-2-5-15(11-14)23(26)27/h2-12H,1H3,(H,22,24)/b21-12+
InChIKeyKKSDFZWOYYEJEI-CIAFOILYSA-N
MW409.35 g/mol
LogP3.18
Rot. Bonds7

About [2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 6893461) has the molecular formula C20H15N3O7 and a molecular weight of 409.35 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID6893461
Molecular FormulaC20H15N3O7
Molecular Weight409.35 g/mol
Exact Mass409.09
IUPAC Name[2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C20H15N3O7/c1-28-18-10-13(7-8-16(18)30-20(25)17-6-3-9-29-17)12-21-22-19(24)14-4-2-5-15(11-14)23(26)27/h2-12H,1H3,(H,22,24)/b21-12+
InChIKeyKKSDFZWOYYEJEI-CIAFOILYSA-N
XLogP3.18
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6872491
3-nitro-N'-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}benzohydrazide
CID 6872816
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6872854
N'-[4-(benzyloxy)-3-methoxybenzylidene]-3-nitrobenzohydrazide
CID 5339707
N'-(3,4-dimethoxybenzylidene)-3-nitrobenzohydrazide
CID 6894837
4-((E)-{2-[2-(2-nitrophenoxy)acetyl]hydrazono}methyl)phenyl 2-furoate
CID 9552557
N'-{3-nitrobenzylidene}-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9564883
[2-methoxy-4-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 9643189
2-(2-{4-Nitrobenzoyl}carbohydrazonoyl)phenyl 2-furoate
CID 9725767
N'-{3-nitrobenzylidene}-5-[(2-methoxy-4-propylphenoxy)methyl]-2-furohydrazide
CID 6874283
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide
CID 1359986
4-[(Z)-{2-[(4-fluorophenyl)carbonyl]hydrazinylidene}methyl]-2-methoxyphenyl furan-2-carboxylate
CID 6908299

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 6893461) is [2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is KKSDFZWOYYEJEI-CIAFOILYSA-N. The full InChI is InChI=1S/C20H15N3O7/c1-28-18-10-13(7-8-16(18)30-20(25)17-6-3-9-29-17)12-21-22-19(24)14-4-2-5-15(11-14)23(26)27/h2-12H,1H3,(H,22,24)/b21-12+.
What are the key properties of [2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 409.35 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 6893461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).