(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one

C17H12BrFO3 — CID 31247389

IUPAC(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one
SMILESCOc1ccc(/C=C2\COc3ccc(Br)cc3C2=O)cc1F
InChIInChI=1S/C17H12BrFO3/c1-21-16-4-2-10(7-14(16)19)6-11-9-22-15-5-3-12(18)8-13(15)17(11)20/h2-8H,9H2,1H3/b11-6+
InChIKeyZZEPUGJIGCXUFP-IZZDOVSWSA-N
MW363.18 g/mol
LogP4.26
Rot. Bonds2

About (3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one

(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one (PubChem CID 31247389) has the molecular formula C17H12BrFO3 and a molecular weight of 363.18 g/mol. Its IUPAC name is (3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one
PubChem CID31247389
Molecular FormulaC17H12BrFO3
Molecular Weight363.18 g/mol
Exact Mass362.00
IUPAC Name(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one
SMILESCOc1ccc(/C=C2\COc3ccc(Br)cc3C2=O)cc1F
InChIInChI=1S/C17H12BrFO3/c1-21-16-4-2-10(7-14(16)19)6-11-9-22-15-5-3-12(18)8-13(15)17(11)20/h2-8H,9H2,1H3/b11-6+
InChIKeyZZEPUGJIGCXUFP-IZZDOVSWSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one (CID 31247389) is (3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one is COc1ccc(/C=C2\COc3ccc(Br)cc3C2=O)cc1F.
What is the InChIKey of (3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one?
The InChIKey is ZZEPUGJIGCXUFP-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H12BrFO3/c1-21-16-4-2-10(7-14(16)19)6-11-9-22-15-5-3-12(18)8-13(15)17(11)20/h2-8H,9H2,1H3/b11-6+.
What are the key properties of (3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one?
(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one has a molecular weight of 363.18 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one is sourced from PubChem (CID 31247389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).