3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one

C21H21BrO6 — CID 141260005

IUPAC3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one
SMILESCOCOc1cc(O)c2c(=O)c(-c3ccc(OCCCCBr)cc3)coc2c1
InChIInChI=1S/C21H21BrO6/c1-25-13-28-16-10-18(23)20-19(11-16)27-12-17(21(20)24)14-4-6-15(7-5-14)26-9-3-2-8-22/h4-7,10-12,23H,2-3,8-9,13H2,1H3
InChIKeyAYPXMHXULJIMCN-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.70
Rot. Bonds9

About 3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one

3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one (PubChem CID 141260005) has the molecular formula C21H21BrO6 and a molecular weight of 449.30 g/mol. Its IUPAC name is 3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one.

Molecular Properties

Compound Name3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one
PubChem CID141260005
Molecular FormulaC21H21BrO6
Molecular Weight449.30 g/mol
Exact Mass448.05
IUPAC Name3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one
SMILESCOCOc1cc(O)c2c(=O)c(-c3ccc(OCCCCBr)cc3)coc2c1
InChIInChI=1S/C21H21BrO6/c1-25-13-28-16-10-18(23)20-19(11-16)27-12-17(21(20)24)14-4-6-15(7-5-14)26-9-3-2-8-22/h4-7,10-12,23H,2-3,8-9,13H2,1H3
InChIKeyAYPXMHXULJIMCN-UHFFFAOYSA-N
XLogP4.70
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-(diethylamino)butoxy]-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 54675067
3-(4-bromophenyl)-7-ethoxy-5-hydroxychromen-4-one
CID 154926299
5-[7-(2-bromoethoxy)-5-hydroxy-4-oxochromen-3-yl]-2-hydroxybenzenesulfonic acid
CID 141070425
7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one
CID 162676067
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate
CID 70687672
7-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxychromen-4-one
CID 11271963
5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one
CID 24971216
5-hydroxy-3-(4-methoxyphenyl)-7-[(4-propan-2-ylphenyl)methoxy]chromen-4-one
CID 163355407
5-hydroxy-7-octoxy-3-[4-[2,3,4-trihydroxy-1-(2-hydroxyethoxy)pentoxy]phenyl]chromen-4-one
CID 22696566
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-ethyl-N-methylcarbamate
CID 71664178
tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 67521570
7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CID 163053489

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one?
The IUPAC name of 3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one (CID 141260005) is 3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one.
What is the SMILES notation for 3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one?
The canonical SMILES for 3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one is COCOc1cc(O)c2c(=O)c(-c3ccc(OCCCCBr)cc3)coc2c1.
What is the InChIKey of 3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one?
The InChIKey is AYPXMHXULJIMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO6/c1-25-13-28-16-10-18(23)20-19(11-16)27-12-17(21(20)24)14-4-6-15(7-5-14)26-9-3-2-8-22/h4-7,10-12,23H,2-3,8-9,13H2,1H3.
What are the key properties of 3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one?
3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one has a molecular weight of 449.30 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one is sourced from PubChem (CID 141260005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).