ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate

C17H14N2O5 — CID 2293752

IUPACethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H14N2O5/c1-3-23-17(20)13(10-18)8-14-6-7-16(24-14)12-5-4-11(2)15(9-12)19(21)22/h4-9H,3H2,1-2H3/b13-8-
InChIKeyVSRQDTDQACSHHR-JYRVWZFOSA-N
MW326.31 g/mol
LogP3.63
Rot. Bonds5

About ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate

ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate (PubChem CID 2293752) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
PubChem CID2293752
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Nameethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H14N2O5/c1-3-23-17(20)13(10-18)8-14-6-7-16(24-14)12-5-4-11(2)15(9-12)19(21)22/h4-9H,3H2,1-2H3/b13-8-
InChIKeyVSRQDTDQACSHHR-JYRVWZFOSA-N
XLogP3.63
TPSA106.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide
CID 2984226
ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 874008
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate
CID 727336
ethyl (E)-3-[5-[4-(acetylsulfamoyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoate
CID 1273104
methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 765167
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134
(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-naphthalen-1-ylprop-2-enenitrile
CID 126341936
2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4736035
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate (CID 2293752) is ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is VSRQDTDQACSHHR-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-3-23-17(20)13(10-18)8-14-6-7-16(24-14)12-5-4-11(2)15(9-12)19(21)22/h4-9H,3H2,1-2H3/b13-8-.
What are the key properties of ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 326.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 2293752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).