ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate

C18H16Cl3NO2 — CID 162750829

IUPACethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=C(c2cc(Cl)c3ccc(Cl)c(Cl)c3n2)C1
InChIInChI=1S/C18H16Cl3NO2/c1-2-24-18(23)11-5-3-4-10(8-11)15-9-14(20)12-6-7-13(19)16(21)17(12)22-15/h4,6-7,9,11H,2-3,5,8H2,1H3
InChIKeyIKKKLJMSCWUXFJ-UHFFFAOYSA-N
MW384.69 g/mol
LogP5.94
Rot. Bonds3

About ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate

ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 162750829) has the molecular formula C18H16Cl3NO2 and a molecular weight of 384.69 g/mol. Its IUPAC name is ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate
PubChem CID162750829
Molecular FormulaC18H16Cl3NO2
Molecular Weight384.69 g/mol
Exact Mass383.02
IUPAC Nameethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=C(c2cc(Cl)c3ccc(Cl)c(Cl)c3n2)C1
InChIInChI=1S/C18H16Cl3NO2/c1-2-24-18(23)11-5-3-4-10(8-11)15-9-14(20)12-6-7-13(19)16(21)17(12)22-15/h4,6-7,9,11H,2-3,5,8H2,1H3
InChIKeyIKKKLJMSCWUXFJ-UHFFFAOYSA-N
XLogP5.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate (CID 162750829) is ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC=C(c2cc(Cl)c3ccc(Cl)c(Cl)c3n2)C1.
What is the InChIKey of ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is IKKKLJMSCWUXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO2/c1-2-24-18(23)11-5-3-4-10(8-11)15-9-14(20)12-6-7-13(19)16(21)17(12)22-15/h4,6-7,9,11H,2-3,5,8H2,1H3.
What are the key properties of ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate?
ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 384.69 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 162750829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).