ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate

C17H15NO6 — CID 2302870

IUPACethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(C)=O
InChIInChI=1S/C17H15NO6/c1-3-23-17(20)15(11(2)19)10-14-7-8-16(24-14)12-5-4-6-13(9-12)18(21)22/h4-10H,3H2,1-2H3/b15-10-
InChIKeyGHRJGSOEZDGWOV-GDNBJRDFSA-N
MW329.31 g/mol
LogP3.39
Rot. Bonds6

About ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate

ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate (PubChem CID 2302870) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate
PubChem CID2302870
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Nameethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(C)=O
InChIInChI=1S/C17H15NO6/c1-3-23-17(20)15(11(2)19)10-14-7-8-16(24-14)12-5-4-6-13(9-12)18(21)22/h4-10H,3H2,1-2H3/b15-10-
InChIKeyGHRJGSOEZDGWOV-GDNBJRDFSA-N
XLogP3.39
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771792
[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 97032878
ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
CID 18805985
ethyl N-[[5-(3-nitrophenyl)furan-2-yl]methyl]carbamate
CID 57172800
2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 812283
diethyl 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1345915
ethyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3757482
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone
CID 170860008
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate (CID 2302870) is ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate is CCOC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
The InChIKey is GHRJGSOEZDGWOV-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H15NO6/c1-3-23-17(20)15(11(2)19)10-14-7-8-16(24-14)12-5-4-6-13(9-12)18(21)22/h4-10H,3H2,1-2H3/b15-10-.
What are the key properties of ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate has a molecular weight of 329.31 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 2302870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).