3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C17H19BrO3 — CID 78209354

IUPAC3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCOC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1
InChIInChI=1S/C17H19BrO3/c1-2-20-13-7-8-14-16(9-13)21-10-15(17(14)19)11-3-5-12(18)6-4-11/h3-6,10,13-14,16H,2,7-9H2,1H3
InChIKeyYBHCJXIGRNHOJD-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.96
Rot. Bonds3

About 3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78209354) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78209354
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCOC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1
InChIInChI=1S/C17H19BrO3/c1-2-20-13-7-8-14-16(9-13)21-10-15(17(14)19)11-3-5-12(18)6-4-11/h3-6,10,13-14,16H,2,7-9H2,1H3
InChIKeyYBHCJXIGRNHOJD-UHFFFAOYSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate
CID 72697536
3-(4-Fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78206139
3-(4-Bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78224310
3-(4-Bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78256760
1-(4-Bromophenyl)-4-(3-methoxycyclohexyl)oxybutan-1-one
CID 64092021
3-(4-Bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73258550
3-(4-Bromophenyl)-7-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73258603
3-(4-Bromophenyl)-7-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401435
7-(2-Bromoethoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401456
3-(4-Bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401586
3-(4-Bromophenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401640
7-(2-Bromoethoxy)-3-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401649

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78209354) is 3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is CCOC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1.
What is the InChIKey of 3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is YBHCJXIGRNHOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c1-2-20-13-7-8-14-16(9-13)21-10-15(17(14)19)11-3-5-12(18)6-4-11/h3-6,10,13-14,16H,2,7-9H2,1H3.
What are the key properties of 3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 351.24 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78209354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).