7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one

C22H23BrO4 — CID 91144753

IUPAC7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one
SMILESCC(C)(Br)CC(C)(C)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIInChI=1S/C22H23BrO4/c1-21(2,23)13-22(3,4)27-15-10-16(24)20-17(25)12-18(26-19(20)11-15)14-8-6-5-7-9-14/h5-12,24H,13H2,1-4H3
InChIKeyWJVFIZMVPNRORQ-UHFFFAOYSA-N
MW431.33 g/mol
LogP5.89
Rot. Bonds5

About 7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one

7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one (PubChem CID 91144753) has the molecular formula C22H23BrO4 and a molecular weight of 431.33 g/mol. Its IUPAC name is 7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one
PubChem CID91144753
Molecular FormulaC22H23BrO4
Molecular Weight431.33 g/mol
Exact Mass430.08
IUPAC Name7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one
SMILESCC(C)(Br)CC(C)(C)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIInChI=1S/C22H23BrO4/c1-21(2,23)13-22(3,4)27-15-10-16(24)20-17(25)12-18(26-19(20)11-15)14-8-6-5-7-9-14/h5-12,24H,13H2,1-4H3
InChIKeyWJVFIZMVPNRORQ-UHFFFAOYSA-N
XLogP5.89
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
7-[(4-bromophenyl)methoxy]-5-hydroxy-2-phenylchromen-4-one
CID 6029612
7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one
CID 172994912
5-hydroxy-7-methoxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 161118058
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
CID 174670813
(2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 6920592
methyl (2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 5397954
7-[2-(benzylamino)ethoxy]-5-hydroxy-2-phenylchromen-4-one
CID 46898624
5-hydroxy-2-phenyl-7-(3-phenylprop-2-enoxy)chromen-4-one
CID 6802595
8-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoctanoic acid
CID 172994915
5,7-dihydroxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 68816707
CID 172853606
CID 172853606

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one?
The IUPAC name of 7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one (CID 91144753) is 7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one?
The canonical SMILES for 7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one is CC(C)(Br)CC(C)(C)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1.
What is the InChIKey of 7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one?
The InChIKey is WJVFIZMVPNRORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrO4/c1-21(2,23)13-22(3,4)27-15-10-16(24)20-17(25)12-18(26-19(20)11-15)14-8-6-5-7-9-14/h5-12,24H,13H2,1-4H3.
What are the key properties of 7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one?
7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one has a molecular weight of 431.33 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-2,4-dimethylpentan-2-yl)oxy-5-hydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 91144753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).