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

C23H20BrFO4 — CID 78224310

IUPAC3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C(COC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1)c1ccc(F)cc1
InChIInChI=1S/C23H20BrFO4/c24-16-5-1-14(2-6-16)20-12-29-22-11-18(9-10-19(22)23(20)27)28-13-21(26)15-3-7-17(25)8-4-15/h1-8,12,18-19,22H,9-11,13H2
InChIKeyBNBSCMDOFOELHY-UHFFFAOYSA-N
MW459.31 g/mol
LogP4.97
Rot. Bonds5

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

3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78224310) has the molecular formula C23H20BrFO4 and a molecular weight of 459.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78224310
Molecular FormulaC23H20BrFO4
Molecular Weight459.31 g/mol
Exact Mass458.05
IUPAC Name3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C(COC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1)c1ccc(F)cc1
InChIInChI=1S/C23H20BrFO4/c24-16-5-1-14(2-6-16)20-12-29-22-11-18(9-10-19(22)23(20)27)28-13-21(26)15-3-7-17(25)8-4-15/h1-8,12,18-19,22H,9-11,13H2
InChIKeyBNBSCMDOFOELHY-UHFFFAOYSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

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Related Compounds

7-[2-(4-Fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78236518
3-(4-Bromophenyl)-7-[(4-fluorophenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78256760
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-(4-bromophenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401649
3-(4-Bromophenyl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78205888
3-(4-Bromophenyl)-7-ethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78209354
3-(4-Bromophenyl)-6-ethyl-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78212726
Ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
CID 78224328
[3-(4-Bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate
CID 78224332
7-Phenacyloxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78236693
Ethyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78236801
3-(4-Bromophenyl)-7-[2-(4-chlorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78244591

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78224310) is 3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C(COC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is BNBSCMDOFOELHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFO4/c24-16-5-1-14(2-6-16)20-12-29-22-11-18(9-10-19(22)23(20)27)28-13-21(26)15-3-7-17(25)8-4-15/h1-8,12,18-19,22H,9-11,13H2.
What are the key properties of 3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 459.31 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78224310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).