3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

C25H17BrO7 — CID 56641508

IUPAC3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESO=C(/C=C/c1ccc(Br)cc1)COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C25H17BrO7/c26-16-6-1-14(2-7-16)3-8-18(28)13-32-25-23(31)22-20(30)11-19(29)12-21(22)33-24(25)15-4-9-17(27)10-5-15/h1-12,27,29-30H,13H2/b8-3+
InChIKeyPIFDVXDVPWWHAU-FPYGCLRLSA-N
MW509.31 g/mol
LogP5.00
Rot. Bonds6

About 3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 56641508) has the molecular formula C25H17BrO7 and a molecular weight of 509.31 g/mol. Its IUPAC name is 3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID56641508
Molecular FormulaC25H17BrO7
Molecular Weight509.31 g/mol
Exact Mass508.02
IUPAC Name3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESO=C(/C=C/c1ccc(Br)cc1)COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C25H17BrO7/c26-16-6-1-14(2-7-16)3-8-18(28)13-32-25-23(31)22-20(30)11-19(29)12-21(22)33-24(25)15-4-9-17(27)10-5-15/h1-12,27,29-30H,13H2/b8-3+
InChIKeyPIFDVXDVPWWHAU-FPYGCLRLSA-N
XLogP5.00
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.31
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 56641508) is 3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is O=C(/C=C/c1ccc(Br)cc1)COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of 3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is PIFDVXDVPWWHAU-FPYGCLRLSA-N. The full InChI is InChI=1S/C25H17BrO7/c26-16-6-1-14(2-7-16)3-8-18(28)13-32-25-23(31)22-20(30)11-19(29)12-21(22)33-24(25)15-4-9-17(27)10-5-15/h1-12,27,29-30H,13H2/b8-3+.
What are the key properties of 3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 509.31 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 56641508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).