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

C21H22BrFO2 — CID 141230162

IUPAC8-bromo-4-fluoro-3-octylbenzo[c]chromen-6-one
SMILESCCCCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F
InChIInChI=1S/C21H22BrFO2/c1-2-3-4-5-6-7-8-14-9-11-17-16-12-10-15(22)13-18(16)21(24)25-20(17)19(14)23/h9-13H,2-8H2,1H3
InChIKeyDIXCCKQZNQVFDX-UHFFFAOYSA-N
MW405.31 g/mol
LogP6.75
Rot. Bonds7

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

8-bromo-4-fluoro-3-octylbenzo[c]chromen-6-one (PubChem CID 141230162) has the molecular formula C21H22BrFO2 and a molecular weight of 405.31 g/mol. Its IUPAC name is 8-bromo-4-fluoro-3-octylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name8-bromo-4-fluoro-3-octylbenzo[c]chromen-6-one
PubChem CID141230162
Molecular FormulaC21H22BrFO2
Molecular Weight405.31 g/mol
Exact Mass404.08
IUPAC Name8-bromo-4-fluoro-3-octylbenzo[c]chromen-6-one
SMILESCCCCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F
InChIInChI=1S/C21H22BrFO2/c1-2-3-4-5-6-7-8-14-9-11-17-16-12-10-15(22)13-18(16)21(24)25-20(17)19(14)23/h9-13H,2-8H2,1H3
InChIKeyDIXCCKQZNQVFDX-UHFFFAOYSA-N
XLogP6.75
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.31
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(5,5-Dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-bromobenzoate
CID 46904842
(7-Methyl-2-oxochromen-4-yl)methyl 2-bromobenzoate
CID 2627647
6-Bromo-5,7-dimethyl-4-(4-methylphenyl)-3,4-dihydrochromen-2-one
CID 17756803
8-Bromo-1-(4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one
CID 24806232
8-Bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one
CID 24806235
8-Bromo-1-(3-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one
CID 24806426
8-Bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one
CID 24806431
5-bromo-3,4-dimethyl-9H-xanthen-9-one
CID 59287847
[4-[4-(4-Bromophenyl)benzoyl]phenyl] acetate
CID 478909
8-Bromo-1,2-dihydro-benzo[f]chromen-3-one
CID 12146130
8-Bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one
CID 24806236
8-Bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one
CID 24806428

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-fluoro-3-octylbenzo[c]chromen-6-one?
The IUPAC name of 8-bromo-4-fluoro-3-octylbenzo[c]chromen-6-one (CID 141230162) is 8-bromo-4-fluoro-3-octylbenzo[c]chromen-6-one.
What is the SMILES notation for 8-bromo-4-fluoro-3-octylbenzo[c]chromen-6-one?
The canonical SMILES for 8-bromo-4-fluoro-3-octylbenzo[c]chromen-6-one is CCCCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F.
What is the InChIKey of 8-bromo-4-fluoro-3-octylbenzo[c]chromen-6-one?
The InChIKey is DIXCCKQZNQVFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFO2/c1-2-3-4-5-6-7-8-14-9-11-17-16-12-10-15(22)13-18(16)21(24)25-20(17)19(14)23/h9-13H,2-8H2,1H3.
What are the key properties of 8-bromo-4-fluoro-3-octylbenzo[c]chromen-6-one?
8-bromo-4-fluoro-3-octylbenzo[c]chromen-6-one has a molecular weight of 405.31 g/mol, XLogP of 6.75, 7 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-octylbenzo[c]chromen-6-one is sourced from PubChem (CID 141230162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).