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

C23H20Br2O4 — CID 78252253

IUPAC3-(4-bromophenyl)-7-[2-(4-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C(COC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1)c1ccc(Br)cc1
InChIInChI=1S/C23H20Br2O4/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
InChIKeyVXCMNXQWCLEVMP-UHFFFAOYSA-N
MW520.22 g/mol
LogP5.59
Rot. Bonds5

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

3-(4-bromophenyl)-7-[2-(4-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78252253) has the molecular formula C23H20Br2O4 and a molecular weight of 520.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[2-(4-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-[2-(4-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78252253
Molecular FormulaC23H20Br2O4
Molecular Weight520.22 g/mol
Exact Mass517.97
IUPAC Name3-(4-bromophenyl)-7-[2-(4-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C(COC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1)c1ccc(Br)cc1
InChIInChI=1S/C23H20Br2O4/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
InChIKeyVXCMNXQWCLEVMP-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.22
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[2-(4-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-[2-(4-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78252253) is 3-(4-bromophenyl)-7-[2-(4-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-[2-(4-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-[2-(4-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C(COC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-7-[2-(4-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is VXCMNXQWCLEVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2O4/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-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-bromophenyl)-7-[2-(4-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 520.22 g/mol, XLogP of 5.59, 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-bromophenyl)-2-oxoethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78252253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).