[5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate

C19H12Cl2N2O4 — CID 155534300

IUPAC[5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C19H12Cl2N2O4/c1-11(24)27-19-16(21)10-15(20)14-9-8-13(22-18(14)19)7-6-12-4-2-3-5-17(12)23(25)26/h2-10H,1H3/b7-6+
InChIKeySGMNHNUBNHPLLW-VOTSOKGWSA-N
MW403.22 g/mol
LogP5.55
Rot. Bonds4

About [5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate

[5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate (PubChem CID 155534300) has the molecular formula C19H12Cl2N2O4 and a molecular weight of 403.22 g/mol. Its IUPAC name is [5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate.

Molecular Properties

Compound Name[5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate
PubChem CID155534300
Molecular FormulaC19H12Cl2N2O4
Molecular Weight403.22 g/mol
Exact Mass402.02
IUPAC Name[5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C19H12Cl2N2O4/c1-11(24)27-19-16(21)10-15(20)14-9-8-13(22-18(14)19)7-6-12-4-2-3-5-17(12)23(25)26/h2-10H,1H3/b7-6+
InChIKeySGMNHNUBNHPLLW-VOTSOKGWSA-N
XLogP5.55
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.22
LogP ≤ 55.55
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-((5,7-Dichloro-2-methylquinolin-8-yl)oxy)acetic acid
CID 2393576
5-Chloro-8-[(2-nitrophenyl)methoxy]quinoline
CID 752750
Methyl 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
CID 2471404
N-tert-butyl-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide
CID 2517636
8-(2-Chloro-4-nitrophenoxy)quinoline
CID 4044761
8-Quinolinol, 5,7-dichloro-, acetate (ester)
CID 148563
5-Chloro-8-(2-nitrophenoxy)quinoline
CID 1487022
5,7-Dichloro-8-quinolinyl 3-nitrobenzoate
CID 2193022
[2-(4-Cyanoanilino)-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
CID 2396315
2-(5,7-dichloro-2-methylquinolin-8-yl)oxy-N,N-di(propan-2-yl)acetamide
CID 2517642
4-[(5,7-Dichloro-2-methylquinolin-8-yl)oxymethyl]-3,5-dimethyl-1,2-oxazole
CID 2998510
5,7-dichloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-8-ol
CID 5871120

Frequently Asked Questions

What is the IUPAC name of [5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate?
The IUPAC name of [5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate (CID 155534300) is [5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate.
What is the SMILES notation for [5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate?
The canonical SMILES for [5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate is CC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccccc3[N+](=O)[O-])nc12.
What is the InChIKey of [5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate?
The InChIKey is SGMNHNUBNHPLLW-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H12Cl2N2O4/c1-11(24)27-19-16(21)10-15(20)14-9-8-13(22-18(14)19)7-6-12-4-2-3-5-17(12)23(25)26/h2-10H,1H3/b7-6+.
What are the key properties of [5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate?
[5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate has a molecular weight of 403.22 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dichloro-2-[(E)-2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate is sourced from PubChem (CID 155534300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).