ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate

C23H19BrN4O7 — CID 18805985

IUPACethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(=C/c1ccc(-c2ccc(Br)cc2)o1)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H19BrN4O7/c1-3-34-23(29)19(13-18-9-11-22(35-18)15-4-6-16(24)7-5-15)14(2)25-26-20-10-8-17(27(30)31)12-21(20)28(32)33/h4-13,26H,3H2,1-2H3/b19-13+,25-14-
InChIKeyQALVBSYKFGXZED-APERUBQLSA-N
MW543.33 g/mol
LogP5.96
Rot. Bonds9

About ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate

ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate (PubChem CID 18805985) has the molecular formula C23H19BrN4O7 and a molecular weight of 543.33 g/mol. Its IUPAC name is ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
PubChem CID18805985
Molecular FormulaC23H19BrN4O7
Molecular Weight543.33 g/mol
Exact Mass542.04
IUPAC Nameethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(=C/c1ccc(-c2ccc(Br)cc2)o1)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H19BrN4O7/c1-3-34-23(29)19(13-18-9-11-22(35-18)15-4-6-16(24)7-5-15)14(2)25-26-20-10-8-17(27(30)31)12-21(20)28(32)33/h4-13,26H,3H2,1-2H3/b19-13+,25-14-
InChIKeyQALVBSYKFGXZED-APERUBQLSA-N
XLogP5.96
TPSA150.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.33
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate
CID 2302870
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate
CID 104503771
ethyl (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate
CID 169333360
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
CID 71401456
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
CID 71389689
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198
ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate
CID 27276407

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate (CID 18805985) is ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate is CCOC(=O)C(=C/c1ccc(-c2ccc(Br)cc2)o1)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate?
The InChIKey is QALVBSYKFGXZED-APERUBQLSA-N. The full InChI is InChI=1S/C23H19BrN4O7/c1-3-34-23(29)19(13-18-9-11-22(35-18)15-4-6-16(24)7-5-15)14(2)25-26-20-10-8-17(27(30)31)12-21(20)28(32)33/h4-13,26H,3H2,1-2H3/b19-13+,25-14-.
What are the key properties of ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate?
ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate has a molecular weight of 543.33 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate is sourced from PubChem (CID 18805985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).