6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one

C15H12BrFO2 — CID 90784820

IUPAC6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one
SMILESC=CC=C(C=C)C1CC(=O)c2cc(Br)c(F)cc2O1
InChIInChI=1S/C15H12BrFO2/c1-3-5-9(4-2)14-8-13(18)10-6-11(16)12(17)7-15(10)19-14/h3-7,14H,1-2,8H2
InChIKeyLKQDCKORDZMHDJ-UHFFFAOYSA-N
MW323.16 g/mol
LogP4.22
Rot. Bonds3

About 6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one

6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one (PubChem CID 90784820) has the molecular formula C15H12BrFO2 and a molecular weight of 323.16 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one
PubChem CID90784820
Molecular FormulaC15H12BrFO2
Molecular Weight323.16 g/mol
Exact Mass322.00
IUPAC Name6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one
SMILESC=CC=C(C=C)C1CC(=O)c2cc(Br)c(F)cc2O1
InChIInChI=1S/C15H12BrFO2/c1-3-5-9(4-2)14-8-13(18)10-6-11(16)12(17)7-15(10)19-14/h3-7,14H,1-2,8H2
InChIKeyLKQDCKORDZMHDJ-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Flavanone
CID 10251
Chromanone
CID 68110
6-Bromoflavone
CID 466276
4'-Bromoflavone
CID 1686
6,3'-Dibromoflavone
CID 10045305
2-(3-Bromophenyl)chromen-4-one
CID 493373
3-methyl-3,4-dihydro-2H-1-benzopyran-4-one
CID 11073737
6-Bromo-3-formylchromone
CID 614309
Flavanone, (-)-
CID 439652
2-(2-Benzoyl-4-bromophenoxy)acetic acid
CID 44417452
(R)(+)-7-fluoro-2-phenylchroman-4-one
CID 46232075
4H-1-Benzopyran-4-one, 7-fluoro-2,3-dihydro-2-phenyl-
CID 5270543

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one?
The IUPAC name of 6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one (CID 90784820) is 6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one is C=CC=C(C=C)C1CC(=O)c2cc(Br)c(F)cc2O1.
What is the InChIKey of 6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one?
The InChIKey is LKQDCKORDZMHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO2/c1-3-5-9(4-2)14-8-13(18)10-6-11(16)12(17)7-15(10)19-14/h3-7,14H,1-2,8H2.
What are the key properties of 6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one?
6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one has a molecular weight of 323.16 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 90784820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).