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

C22H19N3O6 — CID 124551019

IUPACmethyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(/C=N/NC(=O)Cc3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C22H19N3O6/c1-14-7-8-16(22(27)30-2)11-18(14)20-10-9-17(31-20)13-23-24-21(26)12-15-5-3-4-6-19(15)25(28)29/h3-11,13H,12H2,1-2H3,(H,24,26)/b23-13+
InChIKeyJNIYFNPYWDQOTO-YDZHTSKRSA-N
MW421.41 g/mol
LogP3.64
Rot. Bonds7

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

methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 124551019) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID124551019
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Namemethyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(/C=N/NC(=O)Cc3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C22H19N3O6/c1-14-7-8-16(22(27)30-2)11-18(14)20-10-9-17(31-20)13-23-24-21(26)12-15-5-3-4-6-19(15)25(28)29/h3-11,13H,12H2,1-2H3,(H,24,26)/b23-13+
InChIKeyJNIYFNPYWDQOTO-YDZHTSKRSA-N
XLogP3.64
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.64
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

methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6876376
methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate
CID 3490269
2-(2-nitrophenyl)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 124551697
4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126103601
N-[(4-methylphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3663531
2-(4-methyl-2-nitrophenoxy)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 41300970
2-(2-nitrophenyl)-N-[(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide
CID 3615840
2-(2-methoxyanilino)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 50930001
2-methoxy-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6298177
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126368176
N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3940374
N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6005479

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 124551019) is methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(C)c(-c2ccc(/C=N/NC(=O)Cc3ccccc3[N+](=O)[O-])o2)c1.
What is the InChIKey of methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is JNIYFNPYWDQOTO-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-14-7-8-16(22(27)30-2)11-18(14)20-10-9-17(31-20)13-23-24-21(26)12-15-5-3-4-6-19(15)25(28)29/h3-11,13H,12H2,1-2H3,(H,24,26)/b23-13+.
What are the key properties of methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 421.41 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 124551019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).