4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one

C21H24BrNO5 — CID 163444689

IUPAC4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one
SMILESCCN(CC)CCOc1ccc2c(=O)c3c(OC)cc(OC)c(Br)c3oc2c1
InChIInChI=1S/C21H24BrNO5/c1-5-23(6-2)9-10-27-13-7-8-14-15(11-13)28-21-18(20(14)24)16(25-3)12-17(26-4)19(21)22/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyBBMXFXJYELWGDA-UHFFFAOYSA-N
MW450.33 g/mol
LogP4.45
Rot. Bonds8

About 4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one

4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one (PubChem CID 163444689) has the molecular formula C21H24BrNO5 and a molecular weight of 450.33 g/mol. Its IUPAC name is 4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one.

Molecular Properties

Compound Name4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one
PubChem CID163444689
Molecular FormulaC21H24BrNO5
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC Name4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one
SMILESCCN(CC)CCOc1ccc2c(=O)c3c(OC)cc(OC)c(Br)c3oc2c1
InChIInChI=1S/C21H24BrNO5/c1-5-23(6-2)9-10-27-13-7-8-14-15(11-13)28-21-18(20(14)24)16(25-3)12-17(26-4)19(21)22/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyBBMXFXJYELWGDA-UHFFFAOYSA-N
XLogP4.45
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one?
The IUPAC name of 4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one (CID 163444689) is 4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one.
What is the SMILES notation for 4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one?
The canonical SMILES for 4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one is CCN(CC)CCOc1ccc2c(=O)c3c(OC)cc(OC)c(Br)c3oc2c1.
What is the InChIKey of 4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one?
The InChIKey is BBMXFXJYELWGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5/c1-5-23(6-2)9-10-27-13-7-8-14-15(11-13)28-21-18(20(14)24)16(25-3)12-17(26-4)19(21)22/h7-8,11-12H,5-6,9-10H2,1-4H3.
What are the key properties of 4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one?
4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one has a molecular weight of 450.33 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[2-(diethylamino)ethoxy]-1,3-dimethoxyxanthen-9-one is sourced from PubChem (CID 163444689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).