[7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite

C25H21BrO7 — CID 68975076

IUPAC[7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite
SMILESCOc1cc(-c2oc3c(OC)c(OC)ccc3c(=O)c2OBr)ccc1OCc1ccccc1
InChIInChI=1S/C25H21BrO7/c1-28-19-12-10-17-21(27)25(33-26)22(32-23(17)24(19)30-3)16-9-11-18(20(13-16)29-2)31-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeyBJGFPKJGQYGTFV-UHFFFAOYSA-N
MW513.34 g/mol
LogP5.75
Rot. Bonds8

About [7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite

[7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite (PubChem CID 68975076) has the molecular formula C25H21BrO7 and a molecular weight of 513.34 g/mol. Its IUPAC name is [7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite.

Molecular Properties

Compound Name[7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite
PubChem CID68975076
Molecular FormulaC25H21BrO7
Molecular Weight513.34 g/mol
Exact Mass512.05
IUPAC Name[7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite
SMILESCOc1cc(-c2oc3c(OC)c(OC)ccc3c(=O)c2OBr)ccc1OCc1ccccc1
InChIInChI=1S/C25H21BrO7/c1-28-19-12-10-17-21(27)25(33-26)22(32-23(17)24(19)30-3)16-9-11-18(20(13-16)29-2)31-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeyBJGFPKJGQYGTFV-UHFFFAOYSA-N
XLogP5.75
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.34
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite?
The IUPAC name of [7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite (CID 68975076) is [7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite.
What is the SMILES notation for [7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite?
The canonical SMILES for [7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite is COc1cc(-c2oc3c(OC)c(OC)ccc3c(=O)c2OBr)ccc1OCc1ccccc1.
What is the InChIKey of [7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite?
The InChIKey is BJGFPKJGQYGTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrO7/c1-28-19-12-10-17-21(27)25(33-26)22(32-23(17)24(19)30-3)16-9-11-18(20(13-16)29-2)31-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3.
What are the key properties of [7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite?
[7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite has a molecular weight of 513.34 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite is sourced from PubChem (CID 68975076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).