[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate

C20H22BrNO6 — CID 78226091

IUPAC[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate
SMILESO=C1C(Oc2ccccc2Br)=COC2CC(OC(=O)N3CCOCC3)CCC12
InChIInChI=1S/C20H22BrNO6/c21-15-3-1-2-4-16(15)28-18-12-26-17-11-13(5-6-14(17)19(18)23)27-20(24)22-7-9-25-10-8-22/h1-4,12-14,17H,5-11H2
InChIKeyXAYRKYUKYBMOOY-UHFFFAOYSA-N
MW452.30 g/mol
LogP3.27
Rot. Bonds3

About [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate

[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate (PubChem CID 78226091) has the molecular formula C20H22BrNO6 and a molecular weight of 452.30 g/mol. Its IUPAC name is [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate
PubChem CID78226091
Molecular FormulaC20H22BrNO6
Molecular Weight452.30 g/mol
Exact Mass451.06
IUPAC Name[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate
SMILESO=C1C(Oc2ccccc2Br)=COC2CC(OC(=O)N3CCOCC3)CCC12
InChIInChI=1S/C20H22BrNO6/c21-15-3-1-2-4-16(15)28-18-12-26-17-11-13(5-6-14(17)19(18)23)27-20(24)22-7-9-25-10-8-22/h1-4,12-14,17H,5-11H2
InChIKeyXAYRKYUKYBMOOY-UHFFFAOYSA-N
XLogP3.27
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate?
The IUPAC name of [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate (CID 78226091) is [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate.
What is the SMILES notation for [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate?
The canonical SMILES for [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate is O=C1C(Oc2ccccc2Br)=COC2CC(OC(=O)N3CCOCC3)CCC12.
What is the InChIKey of [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate?
The InChIKey is XAYRKYUKYBMOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO6/c21-15-3-1-2-4-16(15)28-18-12-26-17-11-13(5-6-14(17)19(18)23)27-20(24)22-7-9-25-10-8-22/h1-4,12-14,17H,5-11H2.
What are the key properties of [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate?
[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate has a molecular weight of 452.30 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] morpholine-4-carboxylate is sourced from PubChem (CID 78226091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).