methyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate

C21H16N2O6 — CID 67076231

IUPACmethyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(C=Cc2ccc3c(C(C)=O)ccc(O)c3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O6/c1-12(24)16-9-10-19(25)20-17(16)8-7-15(22-20)6-5-13-3-4-14(21(26)29-2)11-18(13)23(27)28/h3-11,25H,1-2H3
InChIKeyXTXXJFNPFGMFNM-UHFFFAOYSA-N
MW392.37 g/mol
LogP4.01
Rot. Bonds5

About methyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate

methyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate (PubChem CID 67076231) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is methyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate
PubChem CID67076231
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Namemethyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(C=Cc2ccc3c(C(C)=O)ccc(O)c3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O6/c1-12(24)16-9-10-19(25)20-17(16)8-7-15(22-20)6-5-13-3-4-14(21(26)29-2)11-18(13)23(27)28/h3-11,25H,1-2H3
InChIKeyXTXXJFNPFGMFNM-UHFFFAOYSA-N
XLogP4.01
TPSA119.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate
CID 89102205
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169456086
methyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 75108335
methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate
CID 135153701
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate
CID 142430862
methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate
CID 164874657
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
CID 143223645
methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
CID 25216095
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate (CID 67076231) is methyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate is COC(=O)c1ccc(C=Cc2ccc3c(C(C)=O)ccc(O)c3n2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate?
The InChIKey is XTXXJFNPFGMFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c1-12(24)16-9-10-19(25)20-17(16)8-7-15(22-20)6-5-13-3-4-14(21(26)29-2)11-18(13)23(27)28/h3-11,25H,1-2H3.
What are the key properties of methyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate?
methyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate has a molecular weight of 392.37 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate is sourced from PubChem (CID 67076231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).