ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate

C17H20ClNO7 — CID 54007196

IUPACethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)C(OCC)OCC
InChIInChI=1S/C17H20ClNO7/c1-4-24-16(21)13(15(20)17(25-5-2)26-6-3)10-11-9-12(19(22)23)7-8-14(11)18/h7-10,17H,4-6H2,1-3H3
InChIKeyKPSOXFYZXAGMPT-UHFFFAOYSA-N
MW385.80 g/mol
LogP3.16
Rot. Bonds10

About ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate

ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate (PubChem CID 54007196) has the molecular formula C17H20ClNO7 and a molecular weight of 385.80 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
PubChem CID54007196
Molecular FormulaC17H20ClNO7
Molecular Weight385.80 g/mol
Exact Mass385.09
IUPAC Nameethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)C(OCC)OCC
InChIInChI=1S/C17H20ClNO7/c1-4-24-16(21)13(15(20)17(25-5-2)26-6-3)10-11-9-12(19(22)23)7-8-14(11)18/h7-10,17H,4-6H2,1-3H3
InChIKeyKPSOXFYZXAGMPT-UHFFFAOYSA-N
XLogP3.16
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-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

diethyl 2-[(2-bromo-4-nitrophenyl)methylidene]propanedioate
CID 151101230
1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016924
ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate
CID 134125641
2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 4778531
methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 722078
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate
CID 102196539
ethyl 2-(2-chloro-4-nitrophenoxy)-2-fluoroacetate
CID 79356650
potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate
CID 159738810
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 15679580
2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79339085

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate (CID 54007196) is ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate is CCOC(=O)C(=Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)C(OCC)OCC.
What is the InChIKey of ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate?
The InChIKey is KPSOXFYZXAGMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO7/c1-4-24-16(21)13(15(20)17(25-5-2)26-6-3)10-11-9-12(19(22)23)7-8-14(11)18/h7-10,17H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate?
ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate has a molecular weight of 385.80 g/mol, XLogP of 3.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate is sourced from PubChem (CID 54007196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).