2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid

C22H14N2O5 — CID 3276151

IUPAC2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(C=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc2ccccc12
InChIInChI=1S/C22H14N2O5/c25-22(26)19-13-15(23-20-7-2-1-6-18(19)20)8-9-17-10-11-21(29-17)14-4-3-5-16(12-14)24(27)28/h1-13H,(H,25,26)
InChIKeyHYQFCIKLVKVXBH-UHFFFAOYSA-N
MW386.36 g/mol
LogP5.27
Rot. Bonds5

About 2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid

2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid (PubChem CID 3276151) has the molecular formula C22H14N2O5 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
PubChem CID3276151
Molecular FormulaC22H14N2O5
Molecular Weight386.36 g/mol
Exact Mass386.09
IUPAC Name2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(C=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc2ccccc12
InChIInChI=1S/C22H14N2O5/c25-22(26)19-13-15(23-20-7-2-1-6-18(19)20)8-9-17-10-11-21(29-17)14-4-3-5-16(12-14)24(27)28/h1-13H,(H,25,26)
InChIKeyHYQFCIKLVKVXBH-UHFFFAOYSA-N
XLogP5.27
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.36
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 4736319
2-[(Z)-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1,3-benzoxazole
CID 92912198
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxamide
CID 5377642
6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 4736351
1-(3-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one
CID 4213357
ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate
CID 5378386
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
CID 9446901
2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid
CID 16959770
N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-amine
CID 7272693
N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-amine
CID 71966888
(E)-N-(2-fluorophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 45051358

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid (CID 3276151) is 2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(C=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc2ccccc12.
What is the InChIKey of 2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid?
The InChIKey is HYQFCIKLVKVXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5/c25-22(26)19-13-15(23-20-7-2-1-6-18(19)20)8-9-17-10-11-21(29-17)14-4-3-5-16(12-14)24(27)28/h1-13H,(H,25,26).
What are the key properties of 2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid?
2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid has a molecular weight of 386.36 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 3276151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).