7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

C24H23BrO5 — CID 78256136

About 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78256136) has the molecular formula C24H23BrO5 and a molecular weight of 471.35 g/mol. Its IUPAC name is 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

• Compound Name: 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
• PubChem CID: 78256136
• Molecular Formula: C24H23BrO5
• Molecular Weight: 471.35 g/mol
• Exact Mass: 470.07
• IUPAC Name: 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
• SMILES: COc1ccccc1C1=COC2CC(OCC(=O)c3ccc(Br)cc3)CCC2C1=O
• InChI: InChI=1S/C24H23BrO5/c1-28-22-5-3-2-4-18(22)20-13-30-23-12-17(10-11-19(23)24(20)27)29-14-21(26)15-6-8-16(25)9-7-15/h2-9,13,17,19,23H,10-12,14H2,1H3
• InChIKey: ZAYLPWOYONHDFU-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.35
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?

The IUPAC name of 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78256136) is 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

What is the SMILES notation for 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?

The canonical SMILES for 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is COc1ccccc1C1=COC2CC(OCC(=O)c3ccc(Br)cc3)CCC2C1=O.

What is the InChIKey of 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?

The InChIKey is ZAYLPWOYONHDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrO5/c1-28-22-5-3-2-4-18(22)20-13-30-23-12-17(10-11-19(23)24(20)27)29-14-21(26)15-6-8-16(25)9-7-15/h2-9,13,17,19,23H,10-12,14H2,1H3.

What are the key properties of 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?

7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 471.35 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78256136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).