2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C18H23BClNO2 — CID 167725819

IUPAC2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCCc1cc2ccc(B3OC(C)(C)C(C)(C)O3)c(C)c2nc1Cl
InChIInChI=1S/C18H23BClNO2/c1-7-12-10-13-8-9-14(11(2)15(13)21-16(12)20)19-22-17(3,4)18(5,6)23-19/h8-10H,7H2,1-6H3
InChIKeyIANKYXUUCQKRBL-UHFFFAOYSA-N
MW331.65 g/mol
LogP4.06
Rot. Bonds2

About 2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 167725819) has the molecular formula C18H23BClNO2 and a molecular weight of 331.65 g/mol. Its IUPAC name is 2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID167725819
Molecular FormulaC18H23BClNO2
Molecular Weight331.65 g/mol
Exact Mass331.15
IUPAC Name2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCCc1cc2ccc(B3OC(C)(C)C(C)(C)O3)c(C)c2nc1Cl
InChIInChI=1S/C18H23BClNO2/c1-7-12-10-13-8-9-14(11(2)15(13)21-16(12)20)19-22-17(3,4)18(5,6)23-19/h8-10H,7H2,1-6H3
InChIKeyIANKYXUUCQKRBL-UHFFFAOYSA-N
XLogP4.06
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.65
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline 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 2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 167725819) is 2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CCc1cc2ccc(B3OC(C)(C)C(C)(C)O3)c(C)c2nc1Cl.
What is the InChIKey of 2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is IANKYXUUCQKRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BClNO2/c1-7-12-10-13-8-9-14(11(2)15(13)21-16(12)20)19-22-17(3,4)18(5,6)23-19/h8-10H,7H2,1-6H3.
What are the key properties of 2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 331.65 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethyl-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 167725819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).