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

C20H20BrFO2 — CID 141229900

IUPAC8-bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one
SMILESCCCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F
InChIInChI=1S/C20H20BrFO2/c1-2-3-4-5-6-7-13-8-10-16-15-11-9-14(21)12-17(15)20(23)24-19(16)18(13)22/h8-12H,2-7H2,1H3
InChIKeyJRWHEGPHTUCGGD-UHFFFAOYSA-N
MW391.28 g/mol
LogP6.36
Rot. Bonds6

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

8-bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one (PubChem CID 141229900) has the molecular formula C20H20BrFO2 and a molecular weight of 391.28 g/mol. Its IUPAC name is 8-bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name8-bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one
PubChem CID141229900
Molecular FormulaC20H20BrFO2
Molecular Weight391.28 g/mol
Exact Mass390.06
IUPAC Name8-bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one
SMILESCCCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F
InChIInChI=1S/C20H20BrFO2/c1-2-3-4-5-6-7-13-8-10-16-15-11-9-14(21)12-17(15)20(23)24-19(16)18(13)22/h8-12H,2-7H2,1H3
InChIKeyJRWHEGPHTUCGGD-UHFFFAOYSA-N
XLogP6.36
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.28
LogP ≤ 56.36
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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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one?
The IUPAC name of 8-bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one (CID 141229900) is 8-bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one.
What is the SMILES notation for 8-bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one?
The canonical SMILES for 8-bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one is CCCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F.
What is the InChIKey of 8-bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one?
The InChIKey is JRWHEGPHTUCGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFO2/c1-2-3-4-5-6-7-13-8-10-16-15-11-9-14(21)12-17(15)20(23)24-19(16)18(13)22/h8-12H,2-7H2,1H3.
What are the key properties of 8-bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one?
8-bromo-4-fluoro-3-heptylbenzo[c]chromen-6-one has a molecular weight of 391.28 g/mol, XLogP of 6.36, 6 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-heptylbenzo[c]chromen-6-one is sourced from PubChem (CID 141229900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).