1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one

C28H40N2O3 — CID 91537650

IUPAC1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one
SMILESCCN(CC)C(C)CCC(CCOc1cccc2oc3ccccc3c(=O)c12)N(CC)CC
InChIInChI=1S/C28H40N2O3/c1-6-29(7-2)21(5)17-18-22(30(8-3)9-4)19-20-32-25-15-12-16-26-27(25)28(31)23-13-10-11-14-24(23)33-26/h10-16,21-22H,6-9,17-20H2,1-5H3
InChIKeyTUEFGKHRVHXLQI-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.94
Rot. Bonds13

About 1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one

1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one (PubChem CID 91537650) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one.

Molecular Properties

Compound Name1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one
PubChem CID91537650
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one
SMILESCCN(CC)C(C)CCC(CCOc1cccc2oc3ccccc3c(=O)c12)N(CC)CC
InChIInChI=1S/C28H40N2O3/c1-6-29(7-2)21(5)17-18-22(30(8-3)9-4)19-20-32-25-15-12-16-26-27(25)28(31)23-13-10-11-14-24(23)33-26/h10-16,21-22H,6-9,17-20H2,1-5H3
InChIKeyTUEFGKHRVHXLQI-UHFFFAOYSA-N
XLogP5.94
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-propan-2-ylsulfanyloxyxanthen-9-one
CID 54425681
1-aminooxyxanthen-9-one
CID 163930862
1-propan-2-ylsulfanylxanthen-9-one
CID 67242619
propane;xanthen-9-one
CID 90876458
bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate
CID 175499690
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
4-dibenzofuran-1-yloxybutanoic acid
CID 23223511
1,6-bis(2-piperidin-1-ylethoxy)xanthen-9-one
CID 54365368
4-hydroxy-1-methoxyxanthen-9-one
CID 162982875
3-[4-(diethylamino)butoxy]xanthen-9-one
CID 25199046
1-benzylxanthen-9-one
CID 18759523
2-ethoxyxanthen-9-one
CID 14150405

Frequently Asked Questions

What is the IUPAC name of 1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one?
The IUPAC name of 1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one (CID 91537650) is 1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one.
What is the SMILES notation for 1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one?
The canonical SMILES for 1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one is CCN(CC)C(C)CCC(CCOc1cccc2oc3ccccc3c(=O)c12)N(CC)CC.
What is the InChIKey of 1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one?
The InChIKey is TUEFGKHRVHXLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-6-29(7-2)21(5)17-18-22(30(8-3)9-4)19-20-32-25-15-12-16-26-27(25)28(31)23-13-10-11-14-24(23)33-26/h10-16,21-22H,6-9,17-20H2,1-5H3.
What are the key properties of 1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one?
1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one has a molecular weight of 452.64 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one is sourced from PubChem (CID 91537650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).