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

C16H17BrO3 — CID 78205888

IUPAC3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1
InChIInChI=1S/C16H17BrO3/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-5,9,12-13,15H,6-8H2,1H3
InChIKeyVMBDZYLNLQHXEH-UHFFFAOYSA-N
MW337.21 g/mol
LogP3.57
Rot. Bonds2

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

3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78205888) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78205888
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1
InChIInChI=1S/C16H17BrO3/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-5,9,12-13,15H,6-8H2,1H3
InChIKeyVMBDZYLNLQHXEH-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.57
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-(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
3-(4-Bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401656

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78205888) is 3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is COC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1.
What is the InChIKey of 3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is VMBDZYLNLQHXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-5,9,12-13,15H,6-8H2,1H3.
What are the key properties of 3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 337.21 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78205888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).