8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one

C19H16BrFO4 — CID 121414347

IUPAC8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one
SMILESCCOc1ccc(-c2cc3cc(OC(C)F)cc(Br)c3oc2=O)cc1
InChIInChI=1S/C19H16BrFO4/c1-3-23-14-6-4-12(5-7-14)16-9-13-8-15(24-11(2)21)10-17(20)18(13)25-19(16)22/h4-11H,3H2,1-2H3
InChIKeyRWVWZBBCDLZIHH-UHFFFAOYSA-N
MW407.24 g/mol
LogP5.32
Rot. Bonds5

About 8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one

8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one (PubChem CID 121414347) has the molecular formula C19H16BrFO4 and a molecular weight of 407.24 g/mol. Its IUPAC name is 8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one.

Molecular Properties

Compound Name8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one
PubChem CID121414347
Molecular FormulaC19H16BrFO4
Molecular Weight407.24 g/mol
Exact Mass406.02
IUPAC Name8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one
SMILESCCOc1ccc(-c2cc3cc(OC(C)F)cc(Br)c3oc2=O)cc1
InChIInChI=1S/C19H16BrFO4/c1-3-23-14-6-4-12(5-7-14)16-9-13-8-15(24-11(2)21)10-17(20)18(13)25-19(16)22/h4-11H,3H2,1-2H3
InChIKeyRWVWZBBCDLZIHH-UHFFFAOYSA-N
XLogP5.32
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.24
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite
CID 145102741
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8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one
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6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one
CID 118723876
2-[4-(6-bromo-2-oxochromen-3-yl)phenoxy]acetamide
CID 42536387
3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one
CID 53248702
2-bromo-7-ethoxynaphthalene
CID 22240149
3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile
CID 124928122
ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1383024
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one?
The IUPAC name of 8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one (CID 121414347) is 8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one.
What is the SMILES notation for 8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one?
The canonical SMILES for 8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one is CCOc1ccc(-c2cc3cc(OC(C)F)cc(Br)c3oc2=O)cc1.
What is the InChIKey of 8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one?
The InChIKey is RWVWZBBCDLZIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFO4/c1-3-23-14-6-4-12(5-7-14)16-9-13-8-15(24-11(2)21)10-17(20)18(13)25-19(16)22/h4-11H,3H2,1-2H3.
What are the key properties of 8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one?
8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one has a molecular weight of 407.24 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one is sourced from PubChem (CID 121414347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).