2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one

C20H16Br2O4 — CID 175871475

IUPAC2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one
SMILESC=C(C)CCOc1ccc2c(=O)c(O)c(-c3ccc(Br)c(Br)c3)oc2c1
InChIInChI=1S/C20H16Br2O4/c1-11(2)7-8-25-13-4-5-14-17(10-13)26-20(19(24)18(14)23)12-3-6-15(21)16(22)9-12/h3-6,9-10,24H,1,7-8H2,2H3
InChIKeyZMVURWDRUIJRTL-UHFFFAOYSA-N
MW480.15 g/mol
LogP6.04
Rot. Bonds5

About 2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one

2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one (PubChem CID 175871475) has the molecular formula C20H16Br2O4 and a molecular weight of 480.15 g/mol. Its IUPAC name is 2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one
PubChem CID175871475
Molecular FormulaC20H16Br2O4
Molecular Weight480.15 g/mol
Exact Mass477.94
IUPAC Name2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one
SMILESC=C(C)CCOc1ccc2c(=O)c(O)c(-c3ccc(Br)c(Br)c3)oc2c1
InChIInChI=1S/C20H16Br2O4/c1-11(2)7-8-25-13-4-5-14-17(10-13)26-20(19(24)18(14)23)12-3-6-15(21)16(22)9-12/h3-6,9-10,24H,1,7-8H2,2H3
InChIKeyZMVURWDRUIJRTL-UHFFFAOYSA-N
XLogP6.04
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.15
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one
CID 175154216
2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one
CID 163381475
3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 10807373
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977973
3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 74977975
3-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 162943452
2-(3,4-dimethoxyphenyl)-3-hydroxy-7-(3-methylbut-1-enoxy)chromen-4-one
CID 156774994
3,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;methane
CID 157253645
(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699969
3-hydroxy-2-[4-(2-methylpropoxy)phenyl]chromen-4-one
CID 91901557
3,6-bis[2-(propylamino)ethoxy]xanthen-9-one
CID 57439577
3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 171061266

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one?
The IUPAC name of 2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one (CID 175871475) is 2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one.
What is the SMILES notation for 2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one?
The canonical SMILES for 2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one is C=C(C)CCOc1ccc2c(=O)c(O)c(-c3ccc(Br)c(Br)c3)oc2c1.
What is the InChIKey of 2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one?
The InChIKey is ZMVURWDRUIJRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2O4/c1-11(2)7-8-25-13-4-5-14-17(10-13)26-20(19(24)18(14)23)12-3-6-15(21)16(22)9-12/h3-6,9-10,24H,1,7-8H2,2H3.
What are the key properties of 2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one?
2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one has a molecular weight of 480.15 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one is sourced from PubChem (CID 175871475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).