2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one

C18H14BrFO2 — CID 66579183

IUPAC2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one
SMILESO=c1c(-c2ccccc2F)c(CCCBr)oc2ccccc12
InChIInChI=1S/C18H14BrFO2/c19-11-5-10-16-17(12-6-1-3-8-14(12)20)18(21)13-7-2-4-9-15(13)22-16/h1-4,6-9H,5,10-11H2
InChIKeyAQGDWBJQDYTXNF-UHFFFAOYSA-N
MW361.21 g/mol
LogP4.93
Rot. Bonds4

About 2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one

2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one (PubChem CID 66579183) has the molecular formula C18H14BrFO2 and a molecular weight of 361.21 g/mol. Its IUPAC name is 2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one
PubChem CID66579183
Molecular FormulaC18H14BrFO2
Molecular Weight361.21 g/mol
Exact Mass360.02
IUPAC Name2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one
SMILESO=c1c(-c2ccccc2F)c(CCCBr)oc2ccccc12
InChIInChI=1S/C18H14BrFO2/c19-11-5-10-16-17(12-6-1-3-8-14(12)20)18(21)13-7-2-4-9-15(13)22-16/h1-4,6-9H,5,10-11H2
InChIKeyAQGDWBJQDYTXNF-UHFFFAOYSA-N
XLogP4.93
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one?
The IUPAC name of 2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one (CID 66579183) is 2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one is O=c1c(-c2ccccc2F)c(CCCBr)oc2ccccc12.
What is the InChIKey of 2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one?
The InChIKey is AQGDWBJQDYTXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFO2/c19-11-5-10-16-17(12-6-1-3-8-14(12)20)18(21)13-7-2-4-9-15(13)22-16/h1-4,6-9H,5,10-11H2.
What are the key properties of 2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one?
2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one has a molecular weight of 361.21 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one is sourced from PubChem (CID 66579183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).