2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C20H15Br2N3O5 — CID 3398773

IUPAC2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1cc(Br)c(OCC(=O)NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(Br)c1
InChIInChI=1S/C20H15Br2N3O5/c1-12-8-16(21)20(17(22)9-12)29-11-19(26)24-23-10-15-6-7-18(30-15)13-2-4-14(5-3-13)25(27)28/h2-10H,11H2,1H3,(H,24,26)
InChIKeyNCTOYGDGMJDFRV-UHFFFAOYSA-N
MW537.16 g/mol
LogP5.22
Rot. Bonds7

About 2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 3398773) has the molecular formula C20H15Br2N3O5 and a molecular weight of 537.16 g/mol. Its IUPAC name is 2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID3398773
Molecular FormulaC20H15Br2N3O5
Molecular Weight537.16 g/mol
Exact Mass534.94
IUPAC Name2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1cc(Br)c(OCC(=O)NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(Br)c1
InChIInChI=1S/C20H15Br2N3O5/c1-12-8-16(21)20(17(22)9-12)29-11-19(26)24-23-10-15-6-7-18(30-15)13-2-4-14(5-3-13)25(27)28/h2-10H,11H2,1H3,(H,24,26)
InChIKeyNCTOYGDGMJDFRV-UHFFFAOYSA-N
XLogP5.22
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.16
LogP ≤ 55.22
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-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 56693829
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5441243
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 28628696
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 99654874
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
2-(2-nitrophenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6871801
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-(2,4-dimethylphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657666
(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126018996
2-(3,5-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 25247309

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 3398773) is 2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is Cc1cc(Br)c(OCC(=O)NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(Br)c1.
What is the InChIKey of 2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is NCTOYGDGMJDFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2N3O5/c1-12-8-16(21)20(17(22)9-12)29-11-19(26)24-23-10-15-6-7-18(30-15)13-2-4-14(5-3-13)25(27)28/h2-10H,11H2,1H3,(H,24,26).
What are the key properties of 2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 537.16 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 3398773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).