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

C23H16N2O5 — CID 4736351

IUPAC6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
SMILESCc1ccc2nc(C=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)cc(C(=O)O)c2c1
InChIInChI=1S/C23H16N2O5/c1-14-6-10-20-18(12-14)19(23(26)27)13-15(24-20)7-8-16-9-11-22(30-16)17-4-2-3-5-21(17)25(28)29/h2-13H,1H3,(H,26,27)
InChIKeyGTHUIJIVTLIRFH-UHFFFAOYSA-N
MW400.39 g/mol
LogP5.58
Rot. Bonds5

About 6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid

6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid (PubChem CID 4736351) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is 6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
PubChem CID4736351
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
SMILESCc1ccc2nc(C=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)cc(C(=O)O)c2c1
InChIInChI=1S/C23H16N2O5/c1-14-6-10-20-18(12-14)19(23(26)27)13-15(24-20)7-8-16-9-11-22(30-16)17-4-2-3-5-21(17)25(28)29/h2-13H,1H3,(H,26,27)
InChIKeyGTHUIJIVTLIRFH-UHFFFAOYSA-N
XLogP5.58
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.58
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-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 3276151
3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-1-naphthalen-1-ylprop-2-en-1-one
CID 4736068
2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline
CID 3876576
4-[(E)-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 5339219
2-(4-methyl-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 124662764
2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid
CID 2978582
2-[2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 4736319
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
CID 9446901
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 17335895
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794
(Z)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 820959
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 22299403

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid (CID 4736351) is 6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid is Cc1ccc2nc(C=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)cc(C(=O)O)c2c1.
What is the InChIKey of 6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid?
The InChIKey is GTHUIJIVTLIRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-14-6-10-20-18(12-14)19(23(26)27)13-15(24-20)7-8-16-9-11-22(30-16)17-4-2-3-5-21(17)25(28)29/h2-13H,1H3,(H,26,27).
What are the key properties of 6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid?
6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid has a molecular weight of 400.39 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 4736351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).