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

C22H24BrFO2 — CID 141229943

IUPAC8-bromo-4-fluoro-3-nonylbenzo[c]chromen-6-one
SMILESCCCCCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F
InChIInChI=1S/C22H24BrFO2/c1-2-3-4-5-6-7-8-9-15-10-12-18-17-13-11-16(23)14-19(17)22(25)26-21(18)20(15)24/h10-14H,2-9H2,1H3
InChIKeyLFGZQYXNTIWCDN-UHFFFAOYSA-N
MW419.33 g/mol
LogP7.14
Rot. Bonds8

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

8-bromo-4-fluoro-3-nonylbenzo[c]chromen-6-one (PubChem CID 141229943) has the molecular formula C22H24BrFO2 and a molecular weight of 419.33 g/mol. Its IUPAC name is 8-bromo-4-fluoro-3-nonylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name8-bromo-4-fluoro-3-nonylbenzo[c]chromen-6-one
PubChem CID141229943
Molecular FormulaC22H24BrFO2
Molecular Weight419.33 g/mol
Exact Mass418.09
IUPAC Name8-bromo-4-fluoro-3-nonylbenzo[c]chromen-6-one
SMILESCCCCCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F
InChIInChI=1S/C22H24BrFO2/c1-2-3-4-5-6-7-8-9-15-10-12-18-17-13-11-16(23)14-19(17)22(25)26-21(18)20(15)24/h10-14H,2-9H2,1H3
InChIKeyLFGZQYXNTIWCDN-UHFFFAOYSA-N
XLogP7.14
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 57.14
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-nonylbenzo[c]chromen-6-one?
The IUPAC name of 8-bromo-4-fluoro-3-nonylbenzo[c]chromen-6-one (CID 141229943) is 8-bromo-4-fluoro-3-nonylbenzo[c]chromen-6-one.
What is the SMILES notation for 8-bromo-4-fluoro-3-nonylbenzo[c]chromen-6-one?
The canonical SMILES for 8-bromo-4-fluoro-3-nonylbenzo[c]chromen-6-one is CCCCCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F.
What is the InChIKey of 8-bromo-4-fluoro-3-nonylbenzo[c]chromen-6-one?
The InChIKey is LFGZQYXNTIWCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFO2/c1-2-3-4-5-6-7-8-9-15-10-12-18-17-13-11-16(23)14-19(17)22(25)26-21(18)20(15)24/h10-14H,2-9H2,1H3.
What are the key properties of 8-bromo-4-fluoro-3-nonylbenzo[c]chromen-6-one?
8-bromo-4-fluoro-3-nonylbenzo[c]chromen-6-one has a molecular weight of 419.33 g/mol, XLogP of 7.14, 8 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-nonylbenzo[c]chromen-6-one is sourced from PubChem (CID 141229943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).