3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one

C22H28BrNO3 — CID 73401586

IUPAC3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Br)cc2)=COC2CC(OCCN3CCCCC3)CCC12
InChIInChI=1S/C22H28BrNO3/c23-17-6-4-16(5-7-17)20-15-27-21-14-18(8-9-19(21)22(20)25)26-13-12-24-10-2-1-3-11-24/h4-7,15,18-19,21H,1-3,8-14H2
InChIKeyPVDHRWMHIKWWJF-UHFFFAOYSA-N
MW434.37 g/mol
LogP4.43
Rot. Bonds5

About 3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73401586) has the molecular formula C22H28BrNO3 and a molecular weight of 434.37 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73401586
Molecular FormulaC22H28BrNO3
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Name3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Br)cc2)=COC2CC(OCCN3CCCCC3)CCC12
InChIInChI=1S/C22H28BrNO3/c23-17-6-4-16(5-7-17)20-15-27-21-14-18(8-9-19(21)22(20)25)26-13-12-24-10-2-1-3-11-24/h4-7,15,18-19,21H,1-3,8-14H2
InChIKeyPVDHRWMHIKWWJF-UHFFFAOYSA-N
XLogP4.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.43
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-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73401586) is 3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccc(Br)cc2)=COC2CC(OCCN3CCCCC3)CCC12.
What is the InChIKey of 3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is PVDHRWMHIKWWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO3/c23-17-6-4-16(5-7-17)20-15-27-21-14-18(8-9-19(21)22(20)25)26-13-12-24-10-2-1-3-11-24/h4-7,15,18-19,21H,1-3,8-14H2.
What are the key properties of 3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-bromophenyl)-7-(2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 434.37 g/mol, XLogP of 4.43, 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-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73401586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).