1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one

C19H21NO5 — CID 53248766

IUPAC1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one
SMILESCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C19H21NO5/c1-2-7-20-10-12(21)11-24-13-8-15(22)18-17(9-13)25-16-6-4-3-5-14(16)19(18)23/h3-6,8-9,12,20-22H,2,7,10-11H2,1H3
InChIKeyXOFZLAVJKGISHX-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.39
Rot. Bonds7

About 1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one

1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one (PubChem CID 53248766) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one
PubChem CID53248766
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one
SMILESCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C19H21NO5/c1-2-7-20-10-12(21)11-24-13-8-15(22)18-17(9-13)25-16-6-4-3-5-14(16)19(18)23/h3-6,8-9,12,20-22H,2,7,10-11H2,1H3
InChIKeyXOFZLAVJKGISHX-UHFFFAOYSA-N
XLogP2.39
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one?
The IUPAC name of 1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one (CID 53248766) is 1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one.
What is the SMILES notation for 1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one?
The canonical SMILES for 1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one is CCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1.
What is the InChIKey of 1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one?
The InChIKey is XOFZLAVJKGISHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-2-7-20-10-12(21)11-24-13-8-15(22)18-17(9-13)25-16-6-4-3-5-14(16)19(18)23/h3-6,8-9,12,20-22H,2,7,10-11H2,1H3.
What are the key properties of 1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one?
1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one has a molecular weight of 343.38 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[2-hydroxy-3-(propylamino)propoxy]xanthen-9-one is sourced from PubChem (CID 53248766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).