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

C21H23FO2 — CID 141230052

IUPAC4-fluoro-3-octylbenzo[c]chromen-6-one
SMILESCCCCCCCCc1ccc2c(oc(=O)c3ccccc32)c1F
InChIInChI=1S/C21H23FO2/c1-2-3-4-5-6-7-10-15-13-14-17-16-11-8-9-12-18(16)21(23)24-20(17)19(15)22/h8-9,11-14H,2-7,10H2,1H3
InChIKeyZFDUGMRAGYAOME-UHFFFAOYSA-N
MW326.41 g/mol
LogP5.99
Rot. Bonds7

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

4-fluoro-3-octylbenzo[c]chromen-6-one (PubChem CID 141230052) has the molecular formula C21H23FO2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 4-fluoro-3-octylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name4-fluoro-3-octylbenzo[c]chromen-6-one
PubChem CID141230052
Molecular FormulaC21H23FO2
Molecular Weight326.41 g/mol
Exact Mass326.17
IUPAC Name4-fluoro-3-octylbenzo[c]chromen-6-one
SMILESCCCCCCCCc1ccc2c(oc(=O)c3ccccc32)c1F
InChIInChI=1S/C21H23FO2/c1-2-3-4-5-6-7-10-15-13-14-17-16-11-8-9-12-18(16)21(23)24-20(17)19(15)22/h8-9,11-14H,2-7,10H2,1H3
InChIKeyZFDUGMRAGYAOME-UHFFFAOYSA-N
XLogP5.99
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.41
LogP ≤ 55.99
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

4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one
CID 141230103
4-fluoro-8-(4-hexylphenyl)-3-nonylbenzo[c]chromen-6-one
CID 141229950
4-fluoro-3-heptyl-8-(4-hexylphenyl)benzo[c]chromen-6-one
CID 141230138
3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one
CID 141229931
8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one
CID 141230002
8-(4-decylphenyl)-4-fluoro-3-propylbenzo[c]chromen-6-one
CID 141230211
3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one
CID 141494490
4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one
CID 141494453
8-(4-decylcyclohexyl)-4-fluoro-3-nonylbenzo[c]chromen-6-one
CID 141494617
8-(4-butylcyclohexyl)-3-decyl-4-fluorobenzo[c]chromen-6-one
CID 141494219
4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione
CID 141229908
4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione
CID 141229992

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-octylbenzo[c]chromen-6-one?
The IUPAC name of 4-fluoro-3-octylbenzo[c]chromen-6-one (CID 141230052) is 4-fluoro-3-octylbenzo[c]chromen-6-one.
What is the SMILES notation for 4-fluoro-3-octylbenzo[c]chromen-6-one?
The canonical SMILES for 4-fluoro-3-octylbenzo[c]chromen-6-one is CCCCCCCCc1ccc2c(oc(=O)c3ccccc32)c1F.
What is the InChIKey of 4-fluoro-3-octylbenzo[c]chromen-6-one?
The InChIKey is ZFDUGMRAGYAOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO2/c1-2-3-4-5-6-7-10-15-13-14-17-16-11-8-9-12-18(16)21(23)24-20(17)19(15)22/h8-9,11-14H,2-7,10H2,1H3.
What are the key properties of 4-fluoro-3-octylbenzo[c]chromen-6-one?
4-fluoro-3-octylbenzo[c]chromen-6-one has a molecular weight of 326.41 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-octylbenzo[c]chromen-6-one is sourced from PubChem (CID 141230052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).