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

C19H18BrFO2 — CID 141230051

IUPAC8-bromo-4-fluoro-3-hexylbenzo[c]chromen-6-one
SMILESCCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F
InChIInChI=1S/C19H18BrFO2/c1-2-3-4-5-6-12-7-9-15-14-10-8-13(20)11-16(14)19(22)23-18(15)17(12)21/h7-11H,2-6H2,1H3
InChIKeyNYMKUMOMQKYJSP-UHFFFAOYSA-N
MW377.25 g/mol
LogP5.97
Rot. Bonds5

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

8-bromo-4-fluoro-3-hexylbenzo[c]chromen-6-one (PubChem CID 141230051) has the molecular formula C19H18BrFO2 and a molecular weight of 377.25 g/mol. Its IUPAC name is 8-bromo-4-fluoro-3-hexylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name8-bromo-4-fluoro-3-hexylbenzo[c]chromen-6-one
PubChem CID141230051
Molecular FormulaC19H18BrFO2
Molecular Weight377.25 g/mol
Exact Mass376.05
IUPAC Name8-bromo-4-fluoro-3-hexylbenzo[c]chromen-6-one
SMILESCCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F
InChIInChI=1S/C19H18BrFO2/c1-2-3-4-5-6-12-7-9-15-14-10-8-13(20)11-16(14)19(22)23-18(15)17(12)21/h7-11H,2-6H2,1H3
InChIKeyNYMKUMOMQKYJSP-UHFFFAOYSA-N
XLogP5.97
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.25
LogP ≤ 55.97
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-hexylbenzo[c]chromen-6-one?
The IUPAC name of 8-bromo-4-fluoro-3-hexylbenzo[c]chromen-6-one (CID 141230051) is 8-bromo-4-fluoro-3-hexylbenzo[c]chromen-6-one.
What is the SMILES notation for 8-bromo-4-fluoro-3-hexylbenzo[c]chromen-6-one?
The canonical SMILES for 8-bromo-4-fluoro-3-hexylbenzo[c]chromen-6-one is CCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F.
What is the InChIKey of 8-bromo-4-fluoro-3-hexylbenzo[c]chromen-6-one?
The InChIKey is NYMKUMOMQKYJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFO2/c1-2-3-4-5-6-12-7-9-15-14-10-8-13(20)11-16(14)19(22)23-18(15)17(12)21/h7-11H,2-6H2,1H3.
What are the key properties of 8-bromo-4-fluoro-3-hexylbenzo[c]chromen-6-one?
8-bromo-4-fluoro-3-hexylbenzo[c]chromen-6-one has a molecular weight of 377.25 g/mol, XLogP of 5.97, 5 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-hexylbenzo[c]chromen-6-one is sourced from PubChem (CID 141230051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).