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

C20H12Cl2N2O2 — CID 155519708

IUPAC[5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccccc3C#N)nc12
InChIInChI=1S/C20H12Cl2N2O2/c1-12(25)26-20-18(22)10-17(21)16-9-8-15(24-19(16)20)7-6-13-4-2-3-5-14(13)11-23/h2-10H,1H3/b7-6+
InChIKeyGFFUSMPLICHYBP-VOTSOKGWSA-N
MW383.23 g/mol
LogP5.51
Rot. Bonds3

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

[5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate (PubChem CID 155519708) has the molecular formula C20H12Cl2N2O2 and a molecular weight of 383.23 g/mol. Its IUPAC name is [5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate.

Molecular Properties

Compound Name[5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate
PubChem CID155519708
Molecular FormulaC20H12Cl2N2O2
Molecular Weight383.23 g/mol
Exact Mass382.03
IUPAC Name[5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccccc3C#N)nc12
InChIInChI=1S/C20H12Cl2N2O2/c1-12(25)26-20-18(22)10-17(21)16-9-8-15(24-19(16)20)7-6-13-4-2-3-5-14(13)11-23/h2-10H,1H3/b7-6+
InChIKeyGFFUSMPLICHYBP-VOTSOKGWSA-N
XLogP5.51
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.23
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
5,7-Dichloro-8-quinolyl N-phenylcarbamate
CID 4605311
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-(2,6-Dichlorobenzyloxy)-2-methylquinoline
CID 22113261
8-Quinolinol, 5,7-dichloro-, acetate (ester)
CID 148563
[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
2,4-Dichloro-6-[2-(2-quinolinyl)vinyl]phenyl acetate
CID 5740304
5,7-dichloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-8-ol
CID 6187033
5,7-dichloro-2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol
CID 6308858
2-(5,7-dichloro-2-methylquinolin-8-yl)oxy-N-(4-ethylphenyl)acetamide
CID 8195403

Frequently Asked Questions

What is the IUPAC name of [5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate?
The IUPAC name of [5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate (CID 155519708) is [5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate.
What is the SMILES notation for [5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate?
The canonical SMILES for [5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate is CC(=O)Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccccc3C#N)nc12.
What is the InChIKey of [5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate?
The InChIKey is GFFUSMPLICHYBP-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H12Cl2N2O2/c1-12(25)26-20-18(22)10-17(21)16-9-8-15(24-19(16)20)7-6-13-4-2-3-5-14(13)11-23/h2-10H,1H3/b7-6+.
What are the key properties of [5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate?
[5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate has a molecular weight of 383.23 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dichloro-2-[(E)-2-(2-cyanophenyl)ethenyl]quinolin-8-yl] acetate is sourced from PubChem (CID 155519708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).