7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one

C23H25BrO4 — CID 172994912

IUPAC7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCCCCCCCBr)cc(O)c12
InChIInChI=1S/C23H25BrO4/c24-12-8-3-1-2-4-9-13-27-18-14-19(25)23-20(26)16-21(28-22(23)15-18)17-10-6-5-7-11-17/h5-7,10-11,14-16,25H,1-4,8-9,12-13H2
InChIKeyMYLLSSFZJOYODK-UHFFFAOYSA-N
MW445.35 g/mol
LogP6.28
Rot. Bonds10

About 7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one

7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one (PubChem CID 172994912) has the molecular formula C23H25BrO4 and a molecular weight of 445.35 g/mol. Its IUPAC name is 7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one
PubChem CID172994912
Molecular FormulaC23H25BrO4
Molecular Weight445.35 g/mol
Exact Mass444.09
IUPAC Name7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCCCCCCCBr)cc(O)c12
InChIInChI=1S/C23H25BrO4/c24-12-8-3-1-2-4-9-13-27-18-14-19(25)23-20(26)16-21(28-22(23)15-18)17-10-6-5-7-11-17/h5-7,10-11,14-16,25H,1-4,8-9,12-13H2
InChIKeyMYLLSSFZJOYODK-UHFFFAOYSA-N
XLogP6.28
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
CID 53486698
8-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoctanoic acid
CID 172994915
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
7-hexoxy-2-(4-hexoxyphenyl)-5-hydroxychromen-4-one
CID 132568297
7-[(4-bromophenyl)methoxy]-5-hydroxy-2-phenylchromen-4-one
CID 6029612
5-hydroxy-2-phenyl-7-(4-piperidin-4-ylbutoxy)chromen-4-one
CID 68755771
7-[2-(benzylamino)ethoxy]-5-hydroxy-2-phenylchromen-4-one
CID 46898624
(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate
CID 46887221
5-hydroxy-2-phenyl-7-(3-phenylprop-2-enoxy)chromen-4-one
CID 6802595
7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one
CID 91144753
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-octadecylacetamide
CID 46231884
6-(3-bromopropoxy)-2-phenylchromen-4-one
CID 139992556

Frequently Asked Questions

What is the IUPAC name of 7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one?
The IUPAC name of 7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one (CID 172994912) is 7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one?
The canonical SMILES for 7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one is O=c1cc(-c2ccccc2)oc2cc(OCCCCCCCCBr)cc(O)c12.
What is the InChIKey of 7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one?
The InChIKey is MYLLSSFZJOYODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO4/c24-12-8-3-1-2-4-9-13-27-18-14-19(25)23-20(26)16-21(28-22(23)15-18)17-10-6-5-7-11-17/h5-7,10-11,14-16,25H,1-4,8-9,12-13H2.
What are the key properties of 7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one?
7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one has a molecular weight of 445.35 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 172994912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).