2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one

C20H17BrO4 — CID 139750916

IUPAC2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(Br)cc3)oc12
InChIInChI=1S/C20H17BrO4/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9-10,22-23H,8H2,1-2H3
InChIKeyNHRDDFKOHFSXRC-UHFFFAOYSA-N
MW401.26 g/mol
LogP5.14
Rot. Bonds3

About 2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one

2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 139750916) has the molecular formula C20H17BrO4 and a molecular weight of 401.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
PubChem CID139750916
Molecular FormulaC20H17BrO4
Molecular Weight401.26 g/mol
Exact Mass400.03
IUPAC Name2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(Br)cc3)oc12
InChIInChI=1S/C20H17BrO4/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9-10,22-23H,8H2,1-2H3
InChIKeyNHRDDFKOHFSXRC-UHFFFAOYSA-N
XLogP5.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.26
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 139750917
2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 59152467
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 5281903
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 44562556
2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 71660987
2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 131676093
8-ethyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 130427398
5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 6481172
2-(furan-2-yl)-7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 166172029
5,7-dihydroxy-2-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)chromen-4-one
CID 74817389
1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one
CID 123280234
5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
CID 15677604

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one (CID 139750916) is 2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one is CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(Br)cc3)oc12.
What is the InChIKey of 2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is NHRDDFKOHFSXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO4/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9-10,22-23H,8H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one?
2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 401.26 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 139750916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).