ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate

C17H14N2O6 — CID 874008

IUPACethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1
InChIInChI=1S/C17H14N2O6/c1-3-24-17(20)11(10-18)8-13-5-7-16(25-13)14-9-12(19(21)22)4-6-15(14)23-2/h4-9H,3H2,1-2H3/b11-8+
InChIKeyNEDWARFZLOOGJU-DHZHZOJOSA-N
MW342.31 g/mol
LogP3.33
Rot. Bonds6

About ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate (PubChem CID 874008) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate
PubChem CID874008
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Nameethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1
InChIInChI=1S/C17H14N2O6/c1-3-24-17(20)11(10-18)8-13-5-7-16(25-13)14-9-12(19(21)22)4-6-15(14)23-2/h4-9H,3H2,1-2H3/b11-8+
InChIKeyNEDWARFZLOOGJU-DHZHZOJOSA-N
XLogP3.33
TPSA115.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
(Z)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874049
ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate
CID 45050938
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800289
N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2883409
(E)-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91675678
ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
CID 86274946
ethyl (Z)-2-cyano-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enoate
CID 119056487
(E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1351792
methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 765167
ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate
CID 727336

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate (CID 874008) is ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1.
What is the InChIKey of ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is NEDWARFZLOOGJU-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-3-24-17(20)11(10-18)8-13-5-7-16(25-13)14-9-12(19(21)22)4-6-15(14)23-2/h4-9H,3H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 342.31 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 874008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).