diethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate

C18H17NO7 — CID 2130364

IUPACdiethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)OCC
InChIInChI=1S/C18H17NO7/c1-3-24-17(20)14(18(21)25-4-2)11-12-9-10-16(26-12)13-7-5-6-8-15(13)19(22)23/h5-11H,3-4H2,1-2H3
InChIKeyKXUDSWLEYYAEMD-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.36
Rot. Bonds7

About diethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate

diethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate (PubChem CID 2130364) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is diethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate
PubChem CID2130364
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Namediethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)OCC
InChIInChI=1S/C18H17NO7/c1-3-24-17(20)14(18(21)25-4-2)11-12-9-10-16(26-12)13-7-5-6-8-15(13)19(22)23/h5-11H,3-4H2,1-2H3
InChIKeyKXUDSWLEYYAEMD-UHFFFAOYSA-N
XLogP3.36
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate (CID 2130364) is diethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate?
The InChIKey is KXUDSWLEYYAEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7/c1-3-24-17(20)14(18(21)25-4-2)11-12-9-10-16(26-12)13-7-5-6-8-15(13)19(22)23/h5-11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate?
diethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate has a molecular weight of 359.33 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]propanedioate is sourced from PubChem (CID 2130364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).