tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate

C23H26BrNO2 — CID 23433529

IUPACtert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(-c3ccccc3)cc2C(CBr)=CC1(C)C
InChIInChI=1S/C23H26BrNO2/c1-22(2,3)27-21(26)25-20-12-11-17(16-9-7-6-8-10-16)13-19(20)18(15-24)14-23(25,4)5/h6-14H,15H2,1-5H3
InChIKeyIZAKVLLTJLYQPA-UHFFFAOYSA-N
MW428.37 g/mol
LogP6.67
Rot. Bonds2

About tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate

tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate (PubChem CID 23433529) has the molecular formula C23H26BrNO2 and a molecular weight of 428.37 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate
PubChem CID23433529
Molecular FormulaC23H26BrNO2
Molecular Weight428.37 g/mol
Exact Mass427.11
IUPAC Nametert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(-c3ccccc3)cc2C(CBr)=CC1(C)C
InChIInChI=1S/C23H26BrNO2/c1-22(2,3)27-21(26)25-20-12-11-17(16-9-7-6-8-10-16)13-19(20)18(15-24)14-23(25,4)5/h6-14H,15H2,1-5H3
InChIKeyIZAKVLLTJLYQPA-UHFFFAOYSA-N
XLogP6.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-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 tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate?
The IUPAC name of tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate (CID 23433529) is tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate is CC(C)(C)OC(=O)N1c2ccc(-c3ccccc3)cc2C(CBr)=CC1(C)C.
What is the InChIKey of tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate?
The InChIKey is IZAKVLLTJLYQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO2/c1-22(2,3)27-21(26)25-20-12-11-17(16-9-7-6-8-10-16)13-19(20)18(15-24)14-23(25,4)5/h6-14H,15H2,1-5H3.
What are the key properties of tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate?
tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate has a molecular weight of 428.37 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethyl)-2,2-dimethyl-6-phenylquinoline-1-carboxylate is sourced from PubChem (CID 23433529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).