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

C18H16BrFO2 — CID 141229921

IUPAC8-bromo-4-fluoro-3-pentylbenzo[c]chromen-6-one
SMILESCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F
InChIInChI=1S/C18H16BrFO2/c1-2-3-4-5-11-6-8-14-13-9-7-12(19)10-15(13)18(21)22-17(14)16(11)20/h6-10H,2-5H2,1H3
InChIKeyFFGNAQMGGFZGNS-UHFFFAOYSA-N
MW363.23 g/mol
LogP5.58
Rot. Bonds4

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

8-bromo-4-fluoro-3-pentylbenzo[c]chromen-6-one (PubChem CID 141229921) has the molecular formula C18H16BrFO2 and a molecular weight of 363.23 g/mol. Its IUPAC name is 8-bromo-4-fluoro-3-pentylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name8-bromo-4-fluoro-3-pentylbenzo[c]chromen-6-one
PubChem CID141229921
Molecular FormulaC18H16BrFO2
Molecular Weight363.23 g/mol
Exact Mass362.03
IUPAC Name8-bromo-4-fluoro-3-pentylbenzo[c]chromen-6-one
SMILESCCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F
InChIInChI=1S/C18H16BrFO2/c1-2-3-4-5-11-6-8-14-13-9-7-12(19)10-15(13)18(21)22-17(14)16(11)20/h6-10H,2-5H2,1H3
InChIKeyFFGNAQMGGFZGNS-UHFFFAOYSA-N
XLogP5.58
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.23
LogP ≤ 55.58
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-pentylbenzo[c]chromen-6-one?
The IUPAC name of 8-bromo-4-fluoro-3-pentylbenzo[c]chromen-6-one (CID 141229921) is 8-bromo-4-fluoro-3-pentylbenzo[c]chromen-6-one.
What is the SMILES notation for 8-bromo-4-fluoro-3-pentylbenzo[c]chromen-6-one?
The canonical SMILES for 8-bromo-4-fluoro-3-pentylbenzo[c]chromen-6-one is CCCCCc1ccc2c(oc(=O)c3cc(Br)ccc32)c1F.
What is the InChIKey of 8-bromo-4-fluoro-3-pentylbenzo[c]chromen-6-one?
The InChIKey is FFGNAQMGGFZGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFO2/c1-2-3-4-5-11-6-8-14-13-9-7-12(19)10-15(13)18(21)22-17(14)16(11)20/h6-10H,2-5H2,1H3.
What are the key properties of 8-bromo-4-fluoro-3-pentylbenzo[c]chromen-6-one?
8-bromo-4-fluoro-3-pentylbenzo[c]chromen-6-one has a molecular weight of 363.23 g/mol, XLogP of 5.58, 4 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-pentylbenzo[c]chromen-6-one is sourced from PubChem (CID 141229921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).