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

C21H26BrNO4 — CID 73258550

IUPAC3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Br)cc2)=COC2CC(OCCN3CCOCC3)CCC12
InChIInChI=1S/C21H26BrNO4/c22-16-3-1-15(2-4-16)19-14-27-20-13-17(5-6-18(20)21(19)24)26-12-9-23-7-10-25-11-8-23/h1-4,14,17-18,20H,5-13H2
InChIKeyWFIHZACIHZIEKB-UHFFFAOYSA-N
MW436.35 g/mol
LogP3.28
Rot. Bonds5

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

3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73258550) has the molecular formula C21H26BrNO4 and a molecular weight of 436.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73258550
Molecular FormulaC21H26BrNO4
Molecular Weight436.35 g/mol
Exact Mass435.10
IUPAC Name3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc(Br)cc2)=COC2CC(OCCN3CCOCC3)CCC12
InChIInChI=1S/C21H26BrNO4/c22-16-3-1-15(2-4-16)19-14-27-20-13-17(5-6-18(20)21(19)24)26-12-9-23-7-10-25-11-8-23/h1-4,14,17-18,20H,5-13H2
InChIKeyWFIHZACIHZIEKB-UHFFFAOYSA-N
XLogP3.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73258550) is 3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccc(Br)cc2)=COC2CC(OCCN3CCOCC3)CCC12.
What is the InChIKey of 3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is WFIHZACIHZIEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4/c22-16-3-1-15(2-4-16)19-14-27-20-13-17(5-6-18(20)21(19)24)26-12-9-23-7-10-25-11-8-23/h1-4,14,17-18,20H,5-13H2.
What are the key properties of 3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 436.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-(2-morpholin-4-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73258550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).