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

C20H15N3O7 — CID 5335047

IUPAC[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C20H15N3O7/c1-28-18-11-13(4-9-16(18)30-20(25)17-3-2-10-29-17)12-21-22-19(24)14-5-7-15(8-6-14)23(26)27/h2-12H,1H3,(H,22,24)/b21-12-
InChIKeyYGFGEZKFWBTIER-MTJSOVHGSA-N
MW409.35 g/mol
LogP3.18
Rot. Bonds7

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

[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 5335047) has the molecular formula C20H15N3O7 and a molecular weight of 409.35 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID5335047
Molecular FormulaC20H15N3O7
Molecular Weight409.35 g/mol
Exact Mass409.09
IUPAC Name[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C20H15N3O7/c1-28-18-11-13(4-9-16(18)30-20(25)17-3-2-10-29-17)12-21-22-19(24)14-5-7-15(8-6-14)23(26)27/h2-12H,1H3,(H,22,24)/b21-12-
InChIKeyYGFGEZKFWBTIER-MTJSOVHGSA-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

[4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126231345
[4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1035543
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
[2-methoxy-4-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6049347
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381
[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5151855
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
[4-[(E)-[(2,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6901989
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126230370
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 2245175
[4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5458091

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 5335047) is [2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is COc1cc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is YGFGEZKFWBTIER-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H15N3O7/c1-28-18-11-13(4-9-16(18)30-20(25)17-3-2-10-29-17)12-21-22-19(24)14-5-7-15(8-6-14)23(26)27/h2-12H,1H3,(H,22,24)/b21-12-.
What are the key properties of [2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[2-methoxy-4-[(Z)-[(4-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-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 5335047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).