8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one

C16H12BrFO2 — CID 141230145

IUPAC8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one
SMILESCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F
InChIInChI=1S/C16H12BrFO2/c1-2-3-9-4-6-12-11-7-5-10(17)8-13(11)16(19)20-15(12)14(9)18/h4-8H,2-3H2,1H3
InChIKeyBUFSFZZDAWUXTQ-UHFFFAOYSA-N
MW335.17 g/mol
LogP4.80
Rot. Bonds2

About 8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one

8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one (PubChem CID 141230145) has the molecular formula C16H12BrFO2 and a molecular weight of 335.17 g/mol. Its IUPAC name is 8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one
PubChem CID141230145
Molecular FormulaC16H12BrFO2
Molecular Weight335.17 g/mol
Exact Mass334.00
IUPAC Name8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one
SMILESCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F
InChIInChI=1S/C16H12BrFO2/c1-2-3-9-4-6-12-11-7-5-10(17)8-13(11)16(19)20-15(12)14(9)18/h4-8H,2-3H2,1H3
InChIKeyBUFSFZZDAWUXTQ-UHFFFAOYSA-N
XLogP4.80
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one?
The IUPAC name of 8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one (CID 141230145) is 8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one.
What is the SMILES notation for 8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one?
The canonical SMILES for 8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one is CCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F.
What is the InChIKey of 8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one?
The InChIKey is BUFSFZZDAWUXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO2/c1-2-3-9-4-6-12-11-7-5-10(17)8-13(11)16(19)20-15(12)14(9)18/h4-8H,2-3H2,1H3.
What are the key properties of 8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one?
8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one has a molecular weight of 335.17 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-fluoro-3-propylbenzo[c]chromen-6-one is sourced from PubChem (CID 141230145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).