[(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate

C18H16N2O5 — CID 7024641

IUPAC[(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESCC[C@H](C)OC(=O)/C(C#N)=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H16N2O5/c1-3-12(2)24-18(21)13(11-19)10-14-8-9-17(25-14)15-6-4-5-7-16(15)20(22)23/h4-10,12H,3H2,1-2H3/b13-10+/t12-/m0/s1
InChIKeyUXJNYVPLBNNEQM-CVCOIXHCSA-N
MW340.34 g/mol
LogP4.10
Rot. Bonds6

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

[(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate (PubChem CID 7024641) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate
PubChem CID7024641
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name[(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESCC[C@H](C)OC(=O)/C(C#N)=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H16N2O5/c1-3-12(2)24-18(21)13(11-19)10-14-8-9-17(25-14)15-6-4-5-7-16(15)20(22)23/h4-10,12H,3H2,1-2H3/b13-10+/t12-/m0/s1
InChIKeyUXJNYVPLBNNEQM-CVCOIXHCSA-N
XLogP4.10
TPSA106.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.10
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

butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 15991140
(E)-2-(2-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 27454069
(E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 24508765
2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 3517878
(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 6286022
(E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 24508726
[(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9340951
2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 1189790
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1355038
3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 941435
(Z)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 44614927
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of [(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate (CID 7024641) is [(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for [(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for [(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate is CC[C@H](C)OC(=O)/C(C#N)=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of [(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is UXJNYVPLBNNEQM-CVCOIXHCSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-3-12(2)24-18(21)13(11-19)10-14-8-9-17(25-14)15-6-4-5-7-16(15)20(22)23/h4-10,12H,3H2,1-2H3/b13-10+/t12-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate?
[(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 340.34 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 7024641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).