5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one

C17H12BrClO5 — CID 146460571

IUPAC5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
SMILESCOc1cc(O)c(-c2cc(=O)c3c(Br)ccc(Cl)c3o2)cc1OC
InChIInChI=1S/C17H12BrClO5/c1-22-14-5-8(11(20)6-15(14)23-2)13-7-12(21)16-9(18)3-4-10(19)17(16)24-13/h3-7,20H,1-2H3
InChIKeyZNZZFTHIPQGSRC-UHFFFAOYSA-N
MW411.64 g/mol
LogP4.60
Rot. Bonds3

About 5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one

5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one (PubChem CID 146460571) has the molecular formula C17H12BrClO5 and a molecular weight of 411.64 g/mol. Its IUPAC name is 5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
PubChem CID146460571
Molecular FormulaC17H12BrClO5
Molecular Weight411.64 g/mol
Exact Mass409.96
IUPAC Name5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
SMILESCOc1cc(O)c(-c2cc(=O)c3c(Br)ccc(Cl)c3o2)cc1OC
InChIInChI=1S/C17H12BrClO5/c1-22-14-5-8(11(20)6-15(14)23-2)13-7-12(21)16-9(18)3-4-10(19)17(16)24-13/h3-7,20H,1-2H3
InChIKeyZNZZFTHIPQGSRC-UHFFFAOYSA-N
XLogP4.60
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.64
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one?
The IUPAC name of 5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one (CID 146460571) is 5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one?
The canonical SMILES for 5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one is COc1cc(O)c(-c2cc(=O)c3c(Br)ccc(Cl)c3o2)cc1OC.
What is the InChIKey of 5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one?
The InChIKey is ZNZZFTHIPQGSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClO5/c1-22-14-5-8(11(20)6-15(14)23-2)13-7-12(21)16-9(18)3-4-10(19)17(16)24-13/h3-7,20H,1-2H3.
What are the key properties of 5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one?
5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one has a molecular weight of 411.64 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 146460571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).