ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate

C18H14N2O5 — CID 5378386

IUPACethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate
SMILESCCOC(=O)c1cc(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc12
InChIInChI=1S/C18H14N2O5/c1-2-24-18(21)15-11-12(19-16-6-4-3-5-14(15)16)7-8-13-9-10-17(25-13)20(22)23/h3-11H,2H2,1H3/b8-7+
InChIKeyHFUQJPPUIVSWAP-BQYQJAHWSA-N
MW338.32 g/mol
LogP4.08
Rot. Bonds5

About ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate

ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate (PubChem CID 5378386) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate
PubChem CID5378386
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Nameethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate
SMILESCCOC(=O)c1cc(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc12
InChIInChI=1S/C18H14N2O5/c1-2-24-18(21)15-11-12(19-16-6-4-3-5-14(15)16)7-8-13-9-10-17(25-13)20(22)23/h3-11H,2H2,1H3/b8-7+
InChIKeyHFUQJPPUIVSWAP-BQYQJAHWSA-N
XLogP4.08
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxamide
CID 5377642
ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 2904602
N,N-diethyl-2-[2-[(Z)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]oxyethanamine
CID 6434485
ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate
CID 122707400
2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 3276151
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoxaline
CID 5376326
ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 6223090
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
CID 9446901
6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 4736351
2-(4-methylphenyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]quinoline-4-carboxamide
CID 7933711
2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline
CID 6445032
2-[2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 4736319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate?
The IUPAC name of ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate (CID 5378386) is ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate?
The canonical SMILES for ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate is CCOC(=O)c1cc(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc12.
What is the InChIKey of ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate?
The InChIKey is HFUQJPPUIVSWAP-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-2-24-18(21)15-11-12(19-16-6-4-3-5-14(15)16)7-8-13-9-10-17(25-13)20(22)23/h3-11H,2H2,1H3/b8-7+.
What are the key properties of ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate?
ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate is sourced from PubChem (CID 5378386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).