(2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate

C24H18BrNO3 — CID 126183158

IUPAC(2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate
SMILESCc1ccc2cccc(OC(=O)c3ccc(COc4ccc(Br)cc4)cc3)c2n1
InChIInChI=1S/C24H18BrNO3/c1-16-5-8-18-3-2-4-22(23(18)26-16)29-24(27)19-9-6-17(7-10-19)15-28-21-13-11-20(25)12-14-21/h2-14H,15H2,1H3
InChIKeyZXLPAXTXHAPOQH-UHFFFAOYSA-N
MW448.32 g/mol
LogP6.10
Rot. Bonds5

About (2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate

(2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate (PubChem CID 126183158) has the molecular formula C24H18BrNO3 and a molecular weight of 448.32 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate
PubChem CID126183158
Molecular FormulaC24H18BrNO3
Molecular Weight448.32 g/mol
Exact Mass447.05
IUPAC Name(2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate
SMILESCc1ccc2cccc(OC(=O)c3ccc(COc4ccc(Br)cc4)cc3)c2n1
InChIInChI=1S/C24H18BrNO3/c1-16-5-8-18-3-2-4-22(23(18)26-16)29-24(27)19-9-6-17(7-10-19)15-28-21-13-11-20(25)12-14-21/h2-14H,15H2,1H3
InChIKeyZXLPAXTXHAPOQH-UHFFFAOYSA-N
XLogP6.10
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate?
The IUPAC name of (2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate (CID 126183158) is (2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate.
What is the SMILES notation for (2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate?
The canonical SMILES for (2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate is Cc1ccc2cccc(OC(=O)c3ccc(COc4ccc(Br)cc4)cc3)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate?
The InChIKey is ZXLPAXTXHAPOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO3/c1-16-5-8-18-3-2-4-22(23(18)26-16)29-24(27)19-9-6-17(7-10-19)15-28-21-13-11-20(25)12-14-21/h2-14H,15H2,1H3.
What are the key properties of (2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate?
(2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate has a molecular weight of 448.32 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 4-[(4-bromophenoxy)methyl]benzoate is sourced from PubChem (CID 126183158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).