7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one

C17H12BrFO2 — CID 174551414

IUPAC7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2)c2ccc(CCBr)cc2o1
InChIInChI=1S/C17H12BrFO2/c18-8-7-11-1-6-14-15(10-17(20)21-16(14)9-11)12-2-4-13(19)5-3-12/h1-6,9-10H,7-8H2
InChIKeyGPUVQFHIQVFHGX-UHFFFAOYSA-N
MW347.18 g/mol
LogP4.54
Rot. Bonds3

About 7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one

7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one (PubChem CID 174551414) has the molecular formula C17H12BrFO2 and a molecular weight of 347.18 g/mol. Its IUPAC name is 7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one.

Molecular Properties

Compound Name7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one
PubChem CID174551414
Molecular FormulaC17H12BrFO2
Molecular Weight347.18 g/mol
Exact Mass346.00
IUPAC Name7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2)c2ccc(CCBr)cc2o1
InChIInChI=1S/C17H12BrFO2/c18-8-7-11-1-6-14-15(10-17(20)21-16(14)9-11)12-2-4-13(19)5-3-12/h1-6,9-10H,7-8H2
InChIKeyGPUVQFHIQVFHGX-UHFFFAOYSA-N
XLogP4.54
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one?
The IUPAC name of 7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one (CID 174551414) is 7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one.
What is the SMILES notation for 7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one?
The canonical SMILES for 7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one is O=c1cc(-c2ccc(F)cc2)c2ccc(CCBr)cc2o1.
What is the InChIKey of 7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one?
The InChIKey is GPUVQFHIQVFHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFO2/c18-8-7-11-1-6-14-15(10-17(20)21-16(14)9-11)12-2-4-13(19)5-3-12/h1-6,9-10H,7-8H2.
What are the key properties of 7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one?
7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one has a molecular weight of 347.18 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one is sourced from PubChem (CID 174551414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).