3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline

C24H16BrNO — CID 59766879

IUPAC3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline
SMILESBrC(c1cc2ccccc2o1)c1cc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C24H16BrNO/c25-23(22-15-18-11-5-7-13-21(18)27-22)19-14-17-10-4-6-12-20(17)26-24(19)16-8-2-1-3-9-16/h1-15,23H
InChIKeyKWAJVALCLIPCRO-UHFFFAOYSA-N
MW414.30 g/mol
LogP7.13
Rot. Bonds3

About 3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline

3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline (PubChem CID 59766879) has the molecular formula C24H16BrNO and a molecular weight of 414.30 g/mol. Its IUPAC name is 3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline.

Molecular Properties

Compound Name3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline
PubChem CID59766879
Molecular FormulaC24H16BrNO
Molecular Weight414.30 g/mol
Exact Mass413.04
IUPAC Name3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline
SMILESBrC(c1cc2ccccc2o1)c1cc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C24H16BrNO/c25-23(22-15-18-11-5-7-13-21(18)27-22)19-14-17-10-4-6-12-20(17)26-24(19)16-8-2-1-3-9-16/h1-15,23H
InChIKeyKWAJVALCLIPCRO-UHFFFAOYSA-N
XLogP7.13
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-2-yl)-3-phenylquinoxaline
CID 20787617
2-(3,5-dimethylphenyl)-3-propan-2-ylquinoline
CID 175477212
2-phenyl-3-(2-phenylquinolin-3-yl)oxyquinoline
CID 175690294
iridium;3-methyl-2-phenylquinoline
CID 174474394
2-[chloro-(2-phenylphenyl)methyl]-1-benzofuran
CID 70351350
3-(4-bromophenyl)sulfanyl-2-phenylquinoline
CID 3722339
2-phenyl-3-[8-(3-phenylquinoxalin-2-yl)dibenzofuran-2-yl]quinoxaline
CID 3123808
2-(2,5-dibromophenyl)-3-phenylquinoxaline
CID 101356816
2-(4-bromopentan-2-yl)-1-benzofuran
CID 114733955
2-phenylquinoline-3-carboxamide
CID 22159420
1-methyl-N-[1-(2-phenylquinolin-3-yl)ethyl]-2H-pyrimidin-5-amine
CID 175126392
2-bromo-3-(1-bromoethyl)quinoline
CID 22745004

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline?
The IUPAC name of 3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline (CID 59766879) is 3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline.
What is the SMILES notation for 3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline?
The canonical SMILES for 3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline is BrC(c1cc2ccccc2o1)c1cc2ccccc2nc1-c1ccccc1.
What is the InChIKey of 3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline?
The InChIKey is KWAJVALCLIPCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrNO/c25-23(22-15-18-11-5-7-13-21(18)27-22)19-14-17-10-4-6-12-20(17)26-24(19)16-8-2-1-3-9-16/h1-15,23H.
What are the key properties of 3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline?
3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline has a molecular weight of 414.30 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzofuran-2-yl(bromo)methyl]-2-phenylquinoline is sourced from PubChem (CID 59766879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).