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

C32H32Br2O6 — CID 73401435

IUPAC3-(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
SMILESO=C1C(c2ccc(Br)cc2)=COC2CC(OCCOC3CCC4C(=O)C(c5ccc(Br)cc5)=COC4C3)CCC12
InChIInChI=1S/C32H32Br2O6/c33-21-5-1-19(2-6-21)27-17-39-29-15-23(9-11-25(29)31(27)35)37-13-14-38-24-10-12-26-30(16-24)40-18-28(32(26)36)20-3-7-22(34)8-4-20/h1-8,17-18,23-26,29-30H,9-16H2
InChIKeyKCQKHTGHLXXCDJ-UHFFFAOYSA-N
MW672.41 g/mol
LogP6.90
Rot. Bonds7

About 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

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 (PubChem CID 73401435) has the molecular formula C32H32Br2O6 and a molecular weight of 672.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID73401435
Molecular FormulaC32H32Br2O6
Molecular Weight672.41 g/mol
Exact Mass670.06
IUPAC Name3-(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
SMILESO=C1C(c2ccc(Br)cc2)=COC2CC(OCCOC3CCC4C(=O)C(c5ccc(Br)cc5)=COC4C3)CCC12
InChIInChI=1S/C32H32Br2O6/c33-21-5-1-19(2-6-21)27-17-39-29-15-23(9-11-25(29)31(27)35)37-13-14-38-24-10-12-26-30(16-24)40-18-28(32(26)36)20-3-7-22(34)8-4-20/h1-8,17-18,23-26,29-30H,9-16H2
InChIKeyKCQKHTGHLXXCDJ-UHFFFAOYSA-N
XLogP6.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.41
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78252253
Benzyl 2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78253602
[3-(4-Bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methanesulfonate
CID 78254325

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(c2ccc(Br)cc2)=COC2CC(OCCOC3CCC4C(=O)C(c5ccc(Br)cc5)=COC4C3)CCC12.
What is the InChIKey of 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?
The InChIKey is KCQKHTGHLXXCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Br2O6/c33-21-5-1-19(2-6-21)27-17-39-29-15-23(9-11-25(29)31(27)35)37-13-14-38-24-10-12-26-30(16-24)40-18-28(32(26)36)20-3-7-22(34)8-4-20/h1-8,17-18,23-26,29-30H,9-16H2.
What are the key properties of 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?
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 has a molecular weight of 672.41 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73401435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).