ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C22H19N3O6 — CID 94846269

IUPACethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)Cc3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C22H19N3O6/c1-2-30-22(27)17-5-3-4-16(13-17)20-11-10-19(31-20)14-23-24-21(26)12-15-6-8-18(9-7-15)25(28)29/h3-11,13-14H,2,12H2,1H3,(H,24,26)/b23-14-
InChIKeyNQAKWPMPOIOMNX-UCQKPKSFSA-N
MW421.41 g/mol
LogP3.72
Rot. Bonds8

About ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 94846269) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID94846269
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Nameethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)Cc3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C22H19N3O6/c1-2-30-22(27)17-5-3-4-16(13-17)20-11-10-19(31-20)14-23-24-21(26)12-15-6-8-18(9-7-15)25(28)29/h3-11,13-14H,2,12H2,1H3,(H,24,26)/b23-14-
InChIKeyNQAKWPMPOIOMNX-UCQKPKSFSA-N
XLogP3.72
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126184157
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370500
2-(4-methoxyphenyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6897039
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 5333773
ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126384361
ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126150014
ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 897550
ethyl 3-[5-[[(2-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3598740
ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 19060019
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657665
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657666
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 94846269) is ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)Cc3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is NQAKWPMPOIOMNX-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-2-30-22(27)17-5-3-4-16(13-17)20-11-10-19(31-20)14-23-24-21(26)12-15-6-8-18(9-7-15)25(28)29/h3-11,13-14H,2,12H2,1H3,(H,24,26)/b23-14-.
What are the key properties of ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 421.41 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 94846269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).