methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate

C22H18N2O6 — CID 89102205

IUPACmethyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate
SMILESCOC(=O)Cc1ccc([N+](=O)[O-])c(/C=C/c2ccc3c(C(C)=O)ccc(O)c3n2)c1
InChIInChI=1S/C22H18N2O6/c1-13(25)17-8-10-20(26)22-18(17)7-6-16(23-22)5-4-15-11-14(12-21(27)30-2)3-9-19(15)24(28)29/h3-11,26H,12H2,1-2H3/b5-4+
InChIKeyLCDLFPNOGPYODR-SNAWJCMRSA-N
MW406.39 g/mol
LogP3.94
Rot. Bonds6

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

methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate (PubChem CID 89102205) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate
PubChem CID89102205
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Namemethyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate
SMILESCOC(=O)Cc1ccc([N+](=O)[O-])c(/C=C/c2ccc3c(C(C)=O)ccc(O)c3n2)c1
InChIInChI=1S/C22H18N2O6/c1-13(25)17-8-10-20(26)22-18(17)7-6-16(23-22)5-4-15-11-14(12-21(27)30-2)3-9-19(15)24(28)29/h3-11,26H,12H2,1-2H3/b5-4+
InChIKeyLCDLFPNOGPYODR-SNAWJCMRSA-N
XLogP3.94
TPSA119.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.94
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 4-[2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-3-nitrobenzoate
CID 67076231
methyl 2-(3-methanethioyl-4-nitrophenyl)acetate
CID 147077891
tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
1-[8-hydroxy-2-[(E)-2-(2,4,5-trihydroxyphenyl)ethenyl]quinolin-7-yl]ethanone
CID 135859880
methyl 2-(4-acetyl-3-fluorophenyl)acetate
CID 121231971
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
[5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate
CID 2862082
2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol
CID 17139302
5-[(Z)-2-(6-methyl-2-pyridinyl)ethenyl]-2-nitrophenol
CID 69157141
methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate
CID 139995151

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate?
The IUPAC name of methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate (CID 89102205) is methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate is COC(=O)Cc1ccc([N+](=O)[O-])c(/C=C/c2ccc3c(C(C)=O)ccc(O)c3n2)c1.
What is the InChIKey of methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate?
The InChIKey is LCDLFPNOGPYODR-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-13(25)17-8-10-20(26)22-18(17)7-6-16(23-22)5-4-15-11-14(12-21(27)30-2)3-9-19(15)24(28)29/h3-11,26H,12H2,1-2H3/b5-4+.
What are the key properties of methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate?
methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate has a molecular weight of 406.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate is sourced from PubChem (CID 89102205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).