2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid

C21H18N2O4 — CID 16959770

IUPAC2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid
SMILESCC(C)c1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O4/c1-13(2)16-10-8-14(11-20(16)23(26)27)7-9-15-12-18(21(24)25)17-5-3-4-6-19(17)22-15/h3-13H,1-2H3,(H,24,25)/b9-7+
InChIKeyMCQFBRMFYIGYGI-VQHVLOKHSA-N
MW362.39 g/mol
LogP5.14
Rot. Bonds5

About 2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid

2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid (PubChem CID 16959770) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid
PubChem CID16959770
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid
SMILESCC(C)c1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O4/c1-13(2)16-10-8-14(11-20(16)23(26)27)7-9-15-12-18(21(24)25)17-5-3-4-6-19(17)22-15/h3-13H,1-2H3,(H,24,25)/b9-7+
InChIKeyMCQFBRMFYIGYGI-VQHVLOKHSA-N
XLogP5.14
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methyl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
CID 9446901
2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid
CID 6216959
2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
CID 4833785
2-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
CID 7720796
8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline
CID 16797010
2-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 4779971
2-[2-[4-(N-phenylanilino)phenyl]ethenyl]quinoline-4-carboxylic acid
CID 3875764
2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
CID 3340694
2-[(E)-2-thiophen-3-ylethenyl]quinoline-4-carboxylic acid
CID 6299494
2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 3276151
4-[(E)-2-(4-carboxyquinolin-2-yl)ethenyl]-2-chloro-6-hydroxyphenolate
CID 135749986
N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide
CID 16959669

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid (CID 16959770) is 2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid is CC(C)c1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid?
The InChIKey is MCQFBRMFYIGYGI-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-13(2)16-10-8-14(11-20(16)23(26)27)7-9-15-12-18(21(24)25)17-5-3-4-6-19(17)22-15/h3-13H,1-2H3,(H,24,25)/b9-7+.
What are the key properties of 2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid?
2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 16959770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).