[5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate

C19H11Cl2N3O6 — CID 15617747

IUPAC[5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc12
InChIInChI=1S/C19H11Cl2N3O6/c1-10(25)30-19-16(21)9-15(20)14-7-5-12(22-18(14)19)4-2-11-3-6-13(23(26)27)8-17(11)24(28)29/h2-9H,1H3/b4-2+
InChIKeyZIJIAAUUMONVCC-DUXPYHPUSA-N
MW448.22 g/mol
LogP5.45
Rot. Bonds5

About [5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate

[5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate (PubChem CID 15617747) has the molecular formula C19H11Cl2N3O6 and a molecular weight of 448.22 g/mol. Its IUPAC name is [5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate.

Molecular Properties

Compound Name[5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate
PubChem CID15617747
Molecular FormulaC19H11Cl2N3O6
Molecular Weight448.22 g/mol
Exact Mass447.00
IUPAC Name[5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc12
InChIInChI=1S/C19H11Cl2N3O6/c1-10(25)30-19-16(21)9-15(20)14-7-5-12(22-18(14)19)4-2-11-3-6-13(23(26)27)8-17(11)24(28)29/h2-9H,1H3/b4-2+
InChIKeyZIJIAAUUMONVCC-DUXPYHPUSA-N
XLogP5.45
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.22
LogP ≤ 55.45
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate?
The IUPAC name of [5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate (CID 15617747) is [5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate.
What is the SMILES notation for [5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate?
The canonical SMILES for [5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate is CC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc12.
What is the InChIKey of [5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate?
The InChIKey is ZIJIAAUUMONVCC-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H11Cl2N3O6/c1-10(25)30-19-16(21)9-15(20)14-7-5-12(22-18(14)19)4-2-11-3-6-13(23(26)27)8-17(11)24(28)29/h2-9H,1H3/b4-2+.
What are the key properties of [5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate?
[5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate has a molecular weight of 448.22 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dichloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]quinolin-8-yl] acetate is sourced from PubChem (CID 15617747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).