ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

C22H19N3O7 — CID 126184157

IUPACethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)c3cc([N+](=O)[O-])ccc3OC)o2)c1
InChIInChI=1S/C22H19N3O7/c1-3-31-22(27)15-6-4-5-14(11-15)19-10-8-17(32-19)13-23-24-21(26)18-12-16(25(28)29)7-9-20(18)30-2/h4-13H,3H2,1-2H3,(H,24,26)/b23-13-
InChIKeyJBEYJRDKHFVZTK-QRVIBDJDSA-N
MW437.41 g/mol
LogP3.80
Rot. Bonds8

About ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126184157) has the molecular formula C22H19N3O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID126184157
Molecular FormulaC22H19N3O7
Molecular Weight437.41 g/mol
Exact Mass437.12
IUPAC Nameethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)c3cc([N+](=O)[O-])ccc3OC)o2)c1
InChIInChI=1S/C22H19N3O7/c1-3-31-22(27)15-6-4-5-14(11-15)19-10-8-17(32-19)13-23-24-21(26)18-12-16(25(28)29)7-9-20(18)30-2/h4-13H,3H2,1-2H3,(H,24,26)/b23-13-
InChIKeyJBEYJRDKHFVZTK-QRVIBDJDSA-N
XLogP3.80
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.80
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'}

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Related Compounds

ethyl 3-[5-[[(2-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3598740
ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94846269
N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-methoxy-5-nitrobenzamide
CID 126229875
2-methoxy-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6298177
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883538
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94829872
methyl 3-[5-[(Z)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6006584
N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060930
ethyl 4-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 4554513
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 1041488
methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3980033
2-amino-N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 75123915

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126184157) is ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)c3cc([N+](=O)[O-])ccc3OC)o2)c1.
What is the InChIKey of ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is JBEYJRDKHFVZTK-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H19N3O7/c1-3-31-22(27)15-6-4-5-14(11-15)19-10-8-17(32-19)13-23-24-21(26)18-12-16(25(28)29)7-9-20(18)30-2/h4-13H,3H2,1-2H3,(H,24,26)/b23-13-.
What are the key properties of ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 437.41 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126184157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).