N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

C22H21N3O7 — CID 5433225

IUPACN-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCOc1ccc(OC)c(/C=N\NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C22H21N3O7/c1-14-4-7-20(18(10-14)25(27)28)31-13-17-6-9-21(32-17)22(26)24-23-12-15-11-16(29-2)5-8-19(15)30-3/h4-12H,13H2,1-3H3,(H,24,26)/b23-12-
InChIKeyNSDOTHCTNRBFIU-FMCGGJTJSA-N
MW439.42 g/mol
LogP3.86
Rot. Bonds9

About N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 5433225) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID5433225
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC NameN-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCOc1ccc(OC)c(/C=N\NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C22H21N3O7/c1-14-4-7-20(18(10-14)25(27)28)31-13-17-6-9-21(32-17)22(26)24-23-12-15-11-16(29-2)5-8-19(15)30-3/h4-12H,13H2,1-3H3,(H,24,26)/b23-12-
InChIKeyNSDOTHCTNRBFIU-FMCGGJTJSA-N
XLogP3.86
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.86
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

5-[(4-tert-butylphenoxy)methyl]-N'-{4-nitrobenzylidene}-2-furohydrazide
CID 6874281
5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 135688419
5-[(4-Methyl-2-nitrophenoxy)methyl]-2-furohydrazide
CID 726922
N-[(E)-(3-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 6888132
4-((E)-{2-[2-(2-nitrophenoxy)acetyl]hydrazono}methyl)phenyl 2-furoate
CID 9552557
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
2-(4-Methyl-2-nitrophenoxy)-N'-[(Z)-(5-methylfuran-2-YL)methylidene]acetohydrazide
CID 6286305
2-methoxy-4-[(E)-{2-[(2-nitrophenoxy)acetyl]hydrazinylidene}methyl]phenyl furan-2-carboxylate
CID 9599307
N-[(E)-(4-methoxyphenyl)methylideneamino]-5-(4-nitrophenyl)furan-2-carboxamide
CID 53327660
N-[(E)-[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 57391200
2-Ethoxy-4-(2-(2-(2-nitrophenoxy)propanoyl)carbohydrazonoyl)PH 4-methoxybenzoate
CID 9621082

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (CID 5433225) is N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is COc1ccc(OC)c(/C=N\NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)c1.
What is the InChIKey of N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is NSDOTHCTNRBFIU-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-14-4-7-20(18(10-14)25(27)28)31-13-17-6-9-21(32-17)22(26)24-23-12-15-11-16(29-2)5-8-19(15)30-3/h4-12H,13H2,1-3H3,(H,24,26)/b23-12-.
What are the key properties of N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 439.42 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 5433225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).