2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C21H18BrN3O5 — CID 5441243

IUPAC2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H18BrN3O5/c1-13-9-16(22)10-14(2)21(13)29-12-20(26)24-23-11-18-7-8-19(30-18)15-3-5-17(6-4-15)25(27)28/h3-11H,12H2,1-2H3,(H,24,26)/b23-11-
InChIKeyMFBQNKQBWBJANV-KSEXSDGBSA-N
MW472.30 g/mol
LogP4.76
Rot. Bonds7

About 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 5441243) has the molecular formula C21H18BrN3O5 and a molecular weight of 472.30 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID5441243
Molecular FormulaC21H18BrN3O5
Molecular Weight472.30 g/mol
Exact Mass471.04
IUPAC Name2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H18BrN3O5/c1-13-9-16(22)10-14(2)21(13)29-12-20(26)24-23-11-18-7-8-19(30-18)15-3-5-17(6-4-15)25(27)28/h3-11H,12H2,1-2H3,(H,24,26)/b23-11-
InChIKeyMFBQNKQBWBJANV-KSEXSDGBSA-N
XLogP4.76
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3398773
2-(2,6-dimethyl-4-nitrophenoxy)-N-[(5-methylfuran-2-yl)methylideneamino]acetamide
CID 834047
2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 56693829
(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126018996
2-(4-tert-butylphenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6898636
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370500
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 99654874
2-(2-nitrophenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6871801
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657666
ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 44615970
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 6885676
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 28628696

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 5441243) is 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is Cc1cc(Br)cc(C)c1OCC(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is MFBQNKQBWBJANV-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H18BrN3O5/c1-13-9-16(22)10-14(2)21(13)29-12-20(26)24-23-11-18-7-8-19(30-18)15-3-5-17(6-4-15)25(27)28/h3-11H,12H2,1-2H3,(H,24,26)/b23-11-.
What are the key properties of 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 472.30 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 5441243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).